ids
stringlengths 4
10
| material_id
stringlengths 4
10
| pretty_formula
stringlengths 1
17
| cif
stringlengths 689
1.73k
| cif.conv
stringlengths 696
5.07k
| pos
listlengths 1
20
| cell
listlengths 3
3
| atomic_numbers
listlengths 1
20
| pbc
listlengths 3
3
| formation_energy_per_atom
float64 -5.15
0.08
| band_gap
float64 0
11.8
| e_above_hull
float64 0
0.08
| spacegroup.number
int64 1
229
| spacegroup.number.conv
int64 1
229
| elements
listlengths 1
7
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mvc-15358
|
mvc-15358
|
Ca2NiN2
|
# generated using pymatgen
data_Ca2NiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94062766
_cell_length_b 5.94062766
_cell_length_c 6.75629514
_cell_angle_alpha 61.06334675
_cell_angle_beta 61.06334675
_cell_angle_gamma 49.45761561
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2NiN2
_chemical_formula_sum 'Ca4 Ni2 N4'
_cell_volume 153.34637340
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.32168100 0.32168100 0.59626400 1
Ca Ca1 1 0.67831900 0.67831900 0.40373600 1
Ca Ca2 1 0.96032400 0.96032400 0.76655000 1
Ca Ca3 1 0.03967600 0.03967600 0.23345000 1
Ni Ni4 1 0.62647400 0.62647400 0.87595500 1
Ni Ni5 1 0.37352600 0.37352600 0.12404500 1
N N6 1 0.81500100 0.81500100 0.60972600 1
N N7 1 0.18499900 0.18499900 0.39027400 1
N N8 1 0.52762800 0.52762800 0.19667900 1
N N9 1 0.47237200 0.47237200 0.80332100 1
|
# generated using pymatgen
data_Ca2NiN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.79172000
_cell_length_b 4.97021200
_cell_length_c 6.75629514
_cell_angle_alpha 90.00000000
_cell_angle_beta 122.18746970
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2NiN2
_chemical_formula_sum 'Ca8 Ni4 N8'
_cell_volume 306.69274703
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.17831900 0.50000000 0.59626400 1.0
Ca Ca1 1 0.82168100 0.50000000 0.40373600 1.0
Ca Ca2 1 0.03967600 0.00000000 0.76655000 1.0
Ca Ca3 1 0.96032400 0.00000000 0.23345000 1.0
Ca Ca4 1 0.67831900 0.00000000 0.59626400 1.0
Ca Ca5 1 0.32168100 0.00000000 0.40373600 1.0
Ca Ca6 1 0.53967600 0.50000000 0.76655000 1.0
Ca Ca7 1 0.46032400 0.50000000 0.23345000 1.0
Ni Ni8 1 0.37352600 0.00000000 0.87595500 1.0
Ni Ni9 1 0.62647400 0.00000000 0.12404500 1.0
Ni Ni10 1 0.87352600 0.50000000 0.87595500 1.0
Ni Ni11 1 0.12647400 0.50000000 0.12404500 1.0
N N12 1 0.18499900 0.00000000 0.60972600 1.0
N N13 1 0.81500100 0.00000000 0.39027400 1.0
N N14 1 0.97237200 0.50000000 0.19667900 1.0
N N15 1 0.02762800 0.50000000 0.80332100 1.0
N N16 1 0.68499900 0.50000000 0.60972600 1.0
N N17 1 0.31500100 0.50000000 0.39027400 1.0
N N18 1 0.47237200 0.00000000 0.19667900 1.0
N N19 1 0.52762800 0.00000000 0.80332100 1.0
|
[
[
2.7513142528369974,
3.9141566448126484,
6.341102920944892
],
[
3.515923040047051,
1.233516269848621,
4.497013319329967
],
[
4.933311402874084,
1.6102023830518748,
7.5669170493410425
],
[
1.3339258900099642,
3.5374705316093955,
3.271199190933815
],
[
4.336256961489305,
4.484122432942687,
9.006897736684627
],
[
1.9309803313947427,
0.6635504817185817,
1.8312185035902304
],
[
5.016077157127387,
3.913631582175354,
7.36730193983485
],
[
1.251160135756661,
1.2340413324859167,
3.4708143004400096
],
[
3.676229136851695,
3.850793938906083,
4.110385790143974
],
[
2.591008156032353,
1.2968789757551862,
6.727730450130884
]
] |
[
[
4.591206234205738,
0,
1.9036366928662551
],
[
1.67603105867831,
5.14767291466127,
2.4461072030402677
],
[
0,
0,
6.488372344368335
]
] |
[
20,
20,
20,
20,
28,
28,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.743986
| 0
| 0.077668
| 12
| 12
|
[
"Ca",
"N",
"Ni"
] |
mp-20987
|
mp-20987
|
YZnSn
|
# generated using pymatgen
data_YZnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51117822
_cell_length_b 4.51117822
_cell_length_c 16.11918900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000319
_symmetry_Int_Tables_number 1
_chemical_formula_structural YZnSn
_chemical_formula_sum 'Y4 Zn4 Sn4'
_cell_volume 284.08857893
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Y Y1 1 0.00000000 0.00000000 0.25000000 1
Y Y2 1 0.00000000 0.00000000 0.50000000 1
Y Y3 1 0.00000000 0.00000000 0.75000000 1
Zn Zn4 1 0.66666700 0.33333300 0.83877100 1
Zn Zn5 1 0.33333300 0.66666700 0.33877100 1
Zn Zn6 1 0.66666700 0.33333300 0.66122900 1
Zn Zn7 1 0.33333300 0.66666700 0.16122900 1
Sn Sn8 1 0.33333300 0.66666700 0.61379000 1
Sn Sn9 1 0.66666700 0.33333300 0.11379000 1
Sn Sn10 1 0.66666700 0.33333300 0.38621000 1
Sn Sn11 1 0.33333300 0.66666700 0.88621000 1
|
# generated using pymatgen
data_YZnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51117822
_cell_length_b 4.51117822
_cell_length_c 16.11918900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YZnSn
_chemical_formula_sum 'Y4 Zn4 Sn4'
_cell_volume 284.08858838
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.00000000 0.00000000 0.25000000 1.0
Y Y2 1 0.00000000 0.00000000 0.50000000 1.0
Y Y3 1 0.00000000 0.00000000 0.75000000 1.0
Zn Zn4 1 0.66666667 0.33333333 0.83877100 1.0
Zn Zn5 1 0.33333333 0.66666667 0.33877100 1.0
Zn Zn6 1 0.66666667 0.33333333 0.66122900 1.0
Zn Zn7 1 0.33333333 0.66666667 0.16122900 1.0
Sn Sn8 1 0.33333333 0.66666667 0.61379000 1.0
Sn Sn9 1 0.66666667 0.33333333 0.11379000 1.0
Sn Sn10 1 0.66666667 0.33333333 0.38621000 1.0
Sn Sn11 1 0.33333333 0.66666667 0.88621000 1.0
|
[
[
0,
0,
0
],
[
0,
0,
12.089391749999999
],
[
0,
0,
8.0595945
],
[
0,
0,
4.02979725
],
[
-6.850512010431288e-16,
2.6045300015401045,
2.598880723281
],
[
2.2555890012426354,
1.302265000770052,
10.658475223281002
],
[
-6.850512010431288e-16,
2.6045300015401045,
5.460713776719001
],
[
2.2555890012426354,
1.302265000770052,
13.520308276718998
],
[
2.2555890012426354,
1.302265000770052,
6.225391983690003
],
[
-6.850512010431288e-16,
2.6045300015401045,
14.284986483689998
],
[
-6.850512010431288e-16,
2.6045300015401045,
9.893797016310002
],
[
2.2555890012426354,
1.302265000770052,
1.83420251631
]
] |
[
[
4.511178002485271,
0,
1.2779127223647107e-15
],
[
-2.2555890012426363,
3.9067950023101563,
2.762299983753127e-16
],
[
0,
0,
16.119189
]
] |
[
39,
39,
39,
39,
30,
30,
30,
30,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.606365
| 0
| 0
| 194
| 194
|
[
"Y",
"Zn",
"Sn"
] |
mp-755269
|
mp-755269
|
V3O5F
|
# generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65614800
_cell_length_b 5.55605516
_cell_length_c 7.50171953
_cell_angle_alpha 84.50991025
_cell_angle_beta 89.27507259
_cell_angle_gamma 88.85874336
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3O5F
_chemical_formula_sum 'V6 O10 F2'
_cell_volume 193.12827953
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.51883400 0.67815800 0.34056600 1
V V1 1 0.48116600 0.32184200 0.65943400 1
V V2 1 0.50000000 0.00000000 0.00000000 1
V V3 1 0.98356600 0.14598000 0.33632800 1
V V4 1 0.00000000 0.50000000 0.00000000 1
V V5 1 0.01643400 0.85402000 0.66367200 1
O O6 1 0.79858900 0.19373800 0.10132300 1
O O7 1 0.79652400 0.86108200 0.43799300 1
O O8 1 0.69738600 0.04095100 0.76214700 1
O O9 1 0.69822800 0.36647900 0.43764800 1
O O10 1 0.69146600 0.69534200 0.10850800 1
O O11 1 0.30261400 0.95904900 0.23785300 1
O O12 1 0.30853400 0.30465800 0.89149200 1
O O13 1 0.30177200 0.63352100 0.56235200 1
O O14 1 0.20141100 0.80626200 0.89867700 1
O O15 1 0.20347600 0.13891800 0.56200700 1
F F16 1 0.79703500 0.53894800 0.76026600 1
F F17 1 0.20296500 0.46105200 0.23973400 1
|
# generated using pymatgen
data_V3O5F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65614800
_cell_length_b 5.55605516
_cell_length_c 7.50171953
_cell_angle_alpha 84.50991025
_cell_angle_beta 89.27507259
_cell_angle_gamma 88.85874336
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3O5F
_chemical_formula_sum 'V6 O10 F2'
_cell_volume 193.12827959
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.51883400 0.67815800 0.34056600 1.0
V V1 1 0.48116600 0.32184200 0.65943400 1.0
V V2 1 0.50000000 0.00000000 0.00000000 1.0
V V3 1 0.98356600 0.14598000 0.33632800 1.0
V V4 1 0.00000000 0.50000000 0.00000000 1.0
V V5 1 0.01643400 0.85402000 0.66367200 1.0
O O6 1 0.79858900 0.19373800 0.10132300 1.0
O O7 1 0.79652400 0.86108200 0.43799300 1.0
O O8 1 0.69738600 0.04095100 0.76214700 1.0
O O9 1 0.69822800 0.36647900 0.43764800 1.0
O O10 1 0.69146600 0.69534200 0.10850800 1.0
O O11 1 0.30261400 0.95904900 0.23785300 1.0
O O12 1 0.30853400 0.30465800 0.89149200 1.0
O O13 1 0.30177200 0.63352100 0.56235200 1.0
O O14 1 0.20141100 0.80626200 0.89867700 1.0
O O15 1 0.20347600 0.13891800 0.56200700 1.0
F F16 1 0.79703500 0.53894800 0.76026600 1.0
F F17 1 0.20296500 0.46105200 0.23973400 1.0
|
[
[
2.486065603935461,
3.7499365915396177,
2.945881870941643
],
[
2.273654625273593,
1.779654730157712,
5.146315088054258
],
[
2.327887660567437,
0,
0.029454868084341453
],
[
4.594436187188012,
0.8072097411413761,
2.6585781914492443
],
[
0.05197245403709018,
2.7647956608486646,
0.26578384641360925
],
[
0.16528404202104202,
4.722381580555953,
5.433618767546657
],
[
3.7381890365302533,
1.0712919634829972,
0.9101262569083619
],
[
3.7979418712259654,
4.761431554469779,
3.7903470328703612
],
[
3.2511291760355108,
0.22644229421482734,
5.780264088487611
],
[
3.2888863168914777,
2.0264790979843155,
3.519053372630653
],
[
3.2915875984739635,
3.844957088811664,
1.2243520050567183
],
[
1.5085910531735431,
5.303149027482502,
2.311932870508291
],
[
1.4681326307350906,
1.6846342328856647,
6.867844953939183
],
[
1.4708339123175758,
3.5031122237130137,
4.573143586365248
],
[
1.0215311926788009,
4.458299358214332,
7.182070702087539
],
[
0.9617783579830885,
0.7681597672275496,
4.3018499261255405
],
[
3.7668367833974976,
2.980162183646132,
6.03674276667603
],
[
0.9928834458115566,
2.549429138051197,
2.0554541923198713
]
] |
[
[
4.655775321134874,
0,
0.058909736168682905
],
[
0.10394490807418036,
5.529591321697329,
0.5315676928272185
],
[
0,
0,
7.50171953
]
] |
[
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] | -2.563459
| 0.2058
| 0.043519
| 2
| 2
|
[
"F",
"O",
"V"
] |
mp-28809
|
mp-28809
|
TlBS3
|
# generated using pymatgen
data_TlBS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.17007700
_cell_length_b 5.83175800
_cell_length_c 7.06762971
_cell_angle_alpha 66.32774426
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlBS3
_chemical_formula_sum 'Tl4 B4 S12'
_cell_volume 459.40353655
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.91033500 0.27477600 0.24785800 1
Tl Tl1 1 0.41033500 0.22522400 0.75214200 1
Tl Tl2 1 0.08966500 0.72522400 0.75214200 1
Tl Tl3 1 0.58966500 0.77477600 0.24785800 1
B B4 1 0.76954400 0.35904600 0.70029400 1
B B5 1 0.26954400 0.14095400 0.29970600 1
B B6 1 0.23045600 0.64095400 0.29970600 1
B B7 1 0.73045600 0.85904600 0.70029400 1
S S8 1 0.81750300 0.83145300 0.94113000 1
S S9 1 0.31750300 0.66854700 0.05887000 1
S S10 1 0.18249700 0.16854700 0.05887000 1
S S11 1 0.68249700 0.33145300 0.94113000 1
S S12 1 0.59904500 0.67162300 0.81047500 1
S S13 1 0.09904500 0.82837700 0.18952500 1
S S14 1 0.40095500 0.32837700 0.18952500 1
S S15 1 0.90095500 0.17162300 0.81047500 1
S S16 1 0.80110100 0.70348800 0.53699300 1
S S17 1 0.30110100 0.79651200 0.46300700 1
S S18 1 0.19889900 0.29651200 0.46300700 1
S S19 1 0.69889900 0.20348800 0.53699300 1
|
# generated using pymatgen
data_TlBS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83175800
_cell_length_b 12.17007700
_cell_length_c 7.06762971
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.67225574
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlBS3
_chemical_formula_sum 'Tl4 B4 S12'
_cell_volume 459.40353625
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.72522400 0.91033500 0.24785800 1.0
Tl Tl1 1 0.77477600 0.41033500 0.75214200 1.0
Tl Tl2 1 0.27477600 0.08966500 0.75214200 1.0
Tl Tl3 1 0.22522400 0.58966500 0.24785800 1.0
B B4 1 0.64095400 0.76954400 0.70029400 1.0
B B5 1 0.85904600 0.26954400 0.29970600 1.0
B B6 1 0.35904600 0.23045600 0.29970600 1.0
B B7 1 0.14095400 0.73045600 0.70029400 1.0
S S8 1 0.16854700 0.81750300 0.94113000 1.0
S S9 1 0.33145300 0.31750300 0.05887000 1.0
S S10 1 0.83145300 0.18249700 0.05887000 1.0
S S11 1 0.66854700 0.68249700 0.94113000 1.0
S S12 1 0.32837700 0.59904500 0.81047500 1.0
S S13 1 0.17162300 0.09904500 0.18952500 1.0
S S14 1 0.67162300 0.40095500 0.18952500 1.0
S S15 1 0.82837700 0.90095500 0.81047500 1.0
S S16 1 0.29651200 0.80110100 0.53699300 1.0
S S17 1 0.20348800 0.30110100 0.46300700 1.0
S S18 1 0.70348800 0.19889900 0.46300700 1.0
S S19 1 0.79651200 0.69889900 0.53699300 1.0
|
[
[
3.525988183358823,
1.6043697136309216,
1.0912299542050001
],
[
2.383964818411639,
4.868569282209123,
7.176268454205
],
[
-0.5319141815883603,
4.868569282209123,
11.078847045795
],
[
0.6101091833588232,
1.6043697136309216,
4.993808545795
],
[
1.7506755392758444,
4.532960341152808,
2.804667265112
],
[
4.159277462494618,
1.9399786546872362,
8.889705765112
],
[
1.2433984624946177,
1.9399786546872362,
9.365409734887999
],
[
-1.1652034607241557,
4.532960341152807,
3.2803712348880003
],
[
-1.6877042256277643,
6.091877077154941,
2.2210025422690007
],
[
1.765899227398227,
0.38106191868510336,
8.306041042269
],
[
4.681778227398227,
0.38106191868510336,
9.949074457731
],
[
1.2281747743722355,
6.091877077154941,
3.864035957731
],
[
-0.3848567416990841,
5.246155232653459,
4.879653223535
],
[
0.46305174346954625,
1.226783763186584,
10.964691723535
],
[
3.3789307434695472,
1.2267837631865846,
7.290423776465
],
[
2.5310222583009154,
5.24615523265346,
1.2053852764650013
],
[
0.20536978483472607,
3.4759229301931334,
2.4206161452230006
],
[
-0.1271747830642635,
2.997016065646912,
8.505654645223
],
[
2.7887042169357366,
2.9970160656469114,
9.749460854777
],
[
3.1212487848347257,
3.4759229301931334,
3.664422354777
]
] |
[
[
5.831758,
0,
3.570921884050985e-16
],
[
-2.837683998229537,
6.472938995840044,
4.327675050955118e-16
],
[
0,
0,
12.170077
]
] |
[
81,
81,
81,
81,
5,
5,
5,
5,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.67622
| 1.7414
| 0.006877
| 14
| 14
|
[
"B",
"S",
"Tl"
] |
mp-30434
|
mp-30434
|
BaTl2
|
# generated using pymatgen
data_BaTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37652145
_cell_length_b 5.37652145
_cell_length_c 8.67941300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999322
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTl2
_chemical_formula_sum 'Ba2 Tl4'
_cell_volume 217.28201548
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.25000000 1
Ba Ba1 1 0.00000000 0.00000000 0.75000000 1
Tl Tl2 1 0.33333300 0.66666700 0.45400800 1
Tl Tl3 1 0.66666700 0.33333300 0.95400800 1
Tl Tl4 1 0.66666700 0.33333300 0.54599200 1
Tl Tl5 1 0.33333300 0.66666700 0.04599200 1
|
# generated using pymatgen
data_BaTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37652145
_cell_length_b 5.37652145
_cell_length_c 8.67941300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTl2
_chemical_formula_sum 'Ba2 Tl4'
_cell_volume 217.28200070
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.25000000 1.0
Ba Ba1 1 0.00000000 0.00000000 0.75000000 1.0
Tl Tl2 1 0.33333333 0.66666667 0.45400800 1.0
Tl Tl3 1 0.66666667 0.33333333 0.95400800 1.0
Tl Tl4 1 0.66666667 0.33333333 0.54599200 1.0
Tl Tl5 1 0.33333333 0.66666667 0.04599200 1.0
|
[
[
0,
0,
6.50955975
],
[
0,
0,
2.16985325
],
[
2.68826100049205,
1.5520680002121745,
4.738890062696002
],
[
-1.2303845349238113e-15,
3.104136000424348,
0.39918356269600197
],
[
-1.2303845349238113e-15,
3.104136000424348,
3.9405229373040007
],
[
2.68826100049205,
1.5520680002121745,
8.280229437304001
]
] |
[
[
5.376522000984102,
0,
1.523044726531779e-15
],
[
-2.6882610004920537,
4.6562040006365235,
3.2921698921447933e-16
],
[
0,
0,
8.679413
]
] |
[
56,
56,
81,
81,
81,
81
] |
[
1,
1,
1
] | -0.390972
| 0
| 0
| 194
| 194
|
[
"Ba",
"Tl"
] |
mp-9619
|
mp-9619
|
Th(FeP3)4
|
# generated using pymatgen
data_Th(FeP3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75900612
_cell_length_b 6.75900612
_cell_length_c 6.75900612
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(FeP3)4
_chemical_formula_sum 'Th1 Fe4 P12'
_cell_volume 237.69860192
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.00000000 0.00000000 0.50000000 1
Fe Fe2 1 0.00000000 0.50000000 0.00000000 1
Fe Fe3 1 0.50000000 0.00000000 0.00000000 1
Fe Fe4 1 0.50000000 0.50000000 0.50000000 1
P P5 1 0.84777300 0.64871400 0.49648800 1
P P6 1 0.84777300 0.35128600 0.19905900 1
P P7 1 0.15222700 0.64871400 0.80094100 1
P P8 1 0.35128600 0.50351200 0.15222700 1
P P9 1 0.50351200 0.15222700 0.35128600 1
P P10 1 0.15222700 0.35128600 0.50351200 1
P P11 1 0.64871400 0.80094100 0.15222700 1
P P12 1 0.19905900 0.84777300 0.35128600 1
P P13 1 0.64871400 0.49648800 0.84777300 1
P P14 1 0.80094100 0.15222700 0.64871400 1
P P15 1 0.35128600 0.19905900 0.84777300 1
P P16 1 0.49648800 0.84777300 0.64871400 1
|
# generated using pymatgen
data_Th(FeP3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80462801
_cell_length_b 7.80462801
_cell_length_c 7.80462801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(FeP3)4
_chemical_formula_sum 'Th2 Fe8 P24'
_cell_volume 475.39720496
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.00000000 0.00000000 1.0
Th Th1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe3 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe4 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe5 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe6 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe7 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe8 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe9 1 0.75000000 0.75000000 0.75000000 1.0
P P10 1 0.34777350 0.50000000 0.14871450 1.0
P P11 1 0.34777350 0.50000000 0.85128550 1.0
P P12 1 0.15222650 0.00000000 0.64871450 1.0
P P13 1 0.00000000 0.35128550 0.15222650 1.0
P P14 1 0.35128550 0.15222650 0.00000000 1.0
P P15 1 0.15222650 0.00000000 0.35128550 1.0
P P16 1 0.00000000 0.64871450 0.15222650 1.0
P P17 1 0.85128550 0.34777350 0.50000000 1.0
P P18 1 0.50000000 0.14871450 0.34777350 1.0
P P19 1 0.64871450 0.15222650 0.00000000 1.0
P P20 1 0.50000000 0.85128550 0.34777350 1.0
P P21 1 0.14871450 0.34777350 0.50000000 1.0
P P22 1 0.84777350 0.00000000 0.64871450 1.0
P P23 1 0.84777350 0.00000000 0.35128550 1.0
P P24 1 0.65222650 0.50000000 0.14871450 1.0
P P25 1 0.50000000 0.85128550 0.65222650 1.0
P P26 1 0.85128550 0.65222650 0.50000000 1.0
P P27 1 0.65222650 0.50000000 0.85128550 1.0
P P28 1 0.50000000 0.14871450 0.65222650 1.0
P P29 1 0.35128550 0.84777350 0.00000000 1.0
P P30 1 0.00000000 0.64871450 0.84777350 1.0
P P31 1 0.14871450 0.65222650 0.50000000 1.0
P P32 1 0.00000000 0.35128550 0.84777350 1.0
P P33 1 0.64871450 0.84777350 0.00000000 1.0
|
[
[
0,
0,
0
],
[
1.5931130208201465,
2.759352693648324,
1.1265010197502718
],
[
4.779339062460441,
2.759352693648324,
3.3795030592508155
],
[
3.186226041640293,
5.518705387296648,
-1.126501020499456
],
[
3.186226041640294,
3.651494676797501e-17,
-1.1265010204994552
],
[
2.7235796479420395,
0.8400904462866196,
0.8969584127317468
],
[
4.61892851239406,
0.8400959649920063,
2.2371724469429215
],
[
-1.4327024707537674,
4.678609422304641,
0.015829592557623857
],
[
4.283119404961422,
1.9386384219765027,
-1.3560391215086383
],
[
1.5819198087358637,
4.420157411606764,
-2.237179206921053
],
[
0.4626463936982527,
4.678614941010029,
1.3560436267687985
],
[
3.3354433796223915,
3.580061446614758,
-0.015829592855886327
],
[
2.5519790720174176,
2.739965481622751,
3.1499627057606845
],
[
-1.0968933633211302,
3.5800669653201447,
3.6090411610091837
],
[
0.6342469696228745,
2.778739905673897,
-0.8969606662601408
],
[
-0.1492173379820992,
1.93864394068189,
2.268831632356431
],
[
1.6043062329044284,
1.0985479756898835,
4.4901812464215975
]
] |
[
[
6.372452083280588,
0,
-2.253002040998911
],
[
-3.1862260416402948,
5.518705387296648,
-2.253002039500544
],
[
0,
0,
6.759006119999999
]
] |
[
90,
26,
26,
26,
26,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.656773
| 0.9439
| 0
| 204
| 204
|
[
"Fe",
"P",
"Th"
] |
mp-1221455
|
mp-1221455
|
MoCl2O
|
# generated using pymatgen
data_MoCl2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04709375
_cell_length_b 7.04709375
_cell_length_c 7.04709375
_cell_angle_alpha 149.67771864
_cell_angle_beta 148.17293492
_cell_angle_gamma 44.53330027
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoCl2O
_chemical_formula_sum 'Mo1 Cl2 O1'
_cell_volume 92.89855381
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 0.00000000 1
Cl Cl1 1 0.86897300 0.36897300 0.50000000 1
Cl Cl2 1 0.13102700 0.63102700 0.50000000 1
O O3 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_MoCl2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68611800
_cell_length_b 3.86443400
_cell_length_c 13.04319000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoCl2O
_chemical_formula_sum 'Mo2 Cl4 O2'
_cell_volume 185.79710747
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo1 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl2 1 0.50000000 0.00000000 0.13102700 1.0
Cl Cl3 1 0.00000000 0.50000000 0.36897300 1.0
Cl Cl4 1 0.00000000 0.50000000 0.63102700 1.0
Cl Cl5 1 0.50000000 0.00000000 0.86897300 1.0
O O6 1 0.00000000 0.50000000 0.00000000 1.0
O O7 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.2074610715053127,
0.48548499457576155,
1.0995461715150712
],
[
1.0632496053097018,
3.2197436573491207,
3.9239250015695597
],
[
3.4142650020617786,
1.852614325962441,
5.5532587228803765
]
] |
[
[
3.5578193273085432,
0,
-0.9640474773238777
],
[
-0.28710865049352907,
3.705228651924882,
-1.0595750995914914
],
[
0,
0,
7.04709375
]
] |
[
42,
17,
17,
8
] |
[
1,
1,
1
] | -1.526187
| 0
| 0.051415
| 71
| 71
|
[
"Cl",
"Mo",
"O"
] |
mp-655489
|
mp-655489
|
Pb4SeBr6
|
# generated using pymatgen
data_Pb4SeBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.74794174
_cell_length_b 9.74794174
_cell_length_c 9.74794174
_cell_angle_alpha 154.06730153
_cell_angle_beta 117.09882165
_cell_angle_gamma 69.21667078
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pb4SeBr6
_chemical_formula_sum 'Pb4 Se1 Br6'
_cell_volume 357.01135353
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.49223600 0.50000000 0.99223600 1
Pb Pb1 1 0.51498600 0.74058800 0.77439700 1
Pb Pb2 1 0.03563800 0.00000000 0.03563800 1
Pb Pb3 1 0.03380900 0.25941200 0.77439700 1
Se Se4 1 0.21329500 0.50000000 0.71329500 1
Br Br5 1 0.32796900 0.86394700 0.46402200 1
Br Br6 1 0.60007500 0.13605300 0.46402200 1
Br Br7 1 0.91226200 0.62240600 0.28985600 1
Br Br8 1 0.66744900 0.37759400 0.28985600 1
Br Br9 1 0.88297200 0.80848700 0.07448500 1
Br Br10 1 0.26599800 0.19151300 0.07448500 1
|
# generated using pymatgen
data_Pb4SeBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37446200
_cell_length_b 10.17223200
_cell_length_c 16.04616001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pb4SeBr6
_chemical_formula_sum 'Pb8 Se2 Br12'
_cell_volume 714.02270777
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.50000000 0.50776400 0.00000000 1.0
Pb Pb1 1 0.50000000 0.72560250 0.75941150 1.0
Pb Pb2 1 0.00000000 0.96436200 0.00000000 1.0
Pb Pb3 1 0.50000000 0.72560250 0.24058850 1.0
Pb Pb4 1 0.00000000 0.00776400 0.50000000 1.0
Pb Pb5 1 0.00000000 0.22560250 0.25941150 1.0
Pb Pb6 1 0.50000000 0.46436200 0.50000000 1.0
Pb Pb7 1 0.00000000 0.22560250 0.74058850 1.0
Se Se8 1 0.50000000 0.78670500 0.00000000 1.0
Se Se9 1 0.00000000 0.28670500 0.50000000 1.0
Br Br10 1 0.00000000 0.53597800 0.13605300 1.0
Br Br11 1 0.00000000 0.53597800 0.86394700 1.0
Br Br12 1 0.50000000 0.21014400 0.87759400 1.0
Br Br13 1 0.50000000 0.21014400 0.12240600 1.0
Br Br14 1 0.50000000 0.42551500 0.69151300 1.0
Br Br15 1 0.50000000 0.42551500 0.30848700 1.0
Br Br16 1 0.50000000 0.03597800 0.63605300 1.0
Br Br17 1 0.50000000 0.03597800 0.36394700 1.0
Br Br18 1 0.00000000 0.71014400 0.37759400 1.0
Br Br19 1 0.00000000 0.71014400 0.62240600 1.0
Br Br20 1 0.00000000 0.92551500 0.19151300 1.0
Br Br21 1 0.00000000 0.92551500 0.80848700 1.0
|
[
[
2.7329974708188556,
4.228974696147338,
7.62616979787012
],
[
3.1983894146833074,
0.2904651539140679,
5.604930284680267
],
[
4.306473409038659,
0.3061787439791053,
10.540329558899774
],
[
1.735189975367585,
4.4244194530579595,
11.959759348178059
],
[
2.3921179325384903,
1.8324932711438144,
9.106647758689004
],
[
4.416259684984127,
5.155457932354834,
10.06351548138762
],
[
0.9807774821203148,
2.8176984253909643,
5.488315441812864
],
[
3.468924778419403,
5.7343005406828045,
4.4299551920341065
],
[
2.7244782791362634,
7.837567577862577,
7.663159850528444
],
[
3.7715796035005096,
2.28528350471278,
3.1154914385360755
],
[
1.8954399357691147,
7.585926761566825,
11.263775845859529
]
] |
[
[
4.262922030843143,
0,
0.9815363245087135
],
[
1.2220488858947418,
8.591355967762087,
4.4404467480329455
],
[
0,
0,
9.747941740948589
]
] |
[
82,
82,
82,
82,
34,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.149281
| 2.0595
| 0.044877
| 44
| 44
|
[
"Br",
"Pb",
"Se"
] |
mp-1185892
|
mp-1185892
|
MgMnPd2
|
# generated using pymatgen
data_MgMnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44804955
_cell_length_b 4.44804955
_cell_length_c 4.44804955
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMnPd2
_chemical_formula_sum 'Mg1 Mn1 Pd2'
_cell_volume 62.22914754
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.50000000 1
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.25000000 0.25000000 0.25000000 1
Pd Pd3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_MgMnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29049200
_cell_length_b 6.29049200
_cell_length_c 6.29049200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMnPd2
_chemical_formula_sum 'Mg4 Mn4 Pd8'
_cell_volume 248.91659015
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg1 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg3 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn4 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn5 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn6 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn7 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.568082605061294,
1.8159086246860559,
4.4480495499999995
],
[
0,
0,
0
],
[
3.8521239075919413,
2.7238629370290828,
6.672074325
],
[
1.2840413025306474,
0.9079543123430279,
2.2240247749999997
]
] |
[
[
3.8521239075919413,
0,
2.2240247749999997
],
[
1.2840413025306479,
3.63181724937211,
2.2240247749999993
],
[
0,
0,
4.44804955
]
] |
[
12,
25,
46,
46
] |
[
1,
1,
1
] | -0.475588
| 0
| 0
| 225
| 225
|
[
"Mg",
"Mn",
"Pd"
] |
mp-753203
|
mp-753203
|
VO2F
|
# generated using pymatgen
data_VO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21394405
_cell_length_b 5.21394405
_cell_length_c 5.22700785
_cell_angle_alpha 62.42320468
_cell_angle_beta 62.42320468
_cell_angle_gamma 57.94290995
_symmetry_Int_Tables_number 1
_chemical_formula_structural VO2F
_chemical_formula_sum 'V2 O4 F2'
_cell_volume 102.18812315
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.76656400 0.23766800 0.80950000 1
V V1 1 0.23766800 0.76656400 0.30950000 1
O O2 1 0.86280400 0.54113300 0.61318600 1
O O3 1 0.04388300 0.96284600 0.60295800 1
O O4 1 0.54113300 0.86280400 0.11318600 1
O O5 1 0.96284600 0.04388300 0.10295800 1
F F6 1 0.45347400 0.37405900 0.61070800 1
F F7 1 0.37405900 0.45347400 0.11070800 1
|
# generated using pymatgen
data_VO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.12295400
_cell_length_b 5.05099600
_cell_length_c 5.22700785
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.94837499
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VO2F
_chemical_formula_sum 'V4 O8 F4'
_cell_volume 204.37624629
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.49788400 0.73555200 0.80950000 1.0
V V1 1 0.49788400 0.26444800 0.30950000 1.0
V V2 1 0.99788400 0.23555200 0.80950000 1.0
V V3 1 0.99788400 0.76444800 0.30950000 1.0
O O4 1 0.29803150 0.83916450 0.61318600 1.0
O O5 1 0.49663550 0.45948150 0.60295800 1.0
O O6 1 0.29803150 0.16083550 0.11318600 1.0
O O7 1 0.49663550 0.54051850 0.10295800 1.0
O O8 1 0.79803150 0.33916450 0.61318600 1.0
O O9 1 0.99663550 0.95948150 0.60295800 1.0
O O10 1 0.79803150 0.66083550 0.11318600 1.0
O O11 1 0.99663550 0.04051850 0.10295800 1.0
F F12 1 0.08623350 0.46029250 0.61070800 1.0
F F13 1 0.08623350 0.53970750 0.11070800 1.0
F F14 1 0.58623350 0.96029250 0.61070800 1.0
F F15 1 0.58623350 0.03970750 0.11070800 1.0
|
[
[
-1.3357257898036232,
3.8541482125515203,
1.8277496846130445
],
[
1.3357257898036226,
3.8541482125515203,
-0.7857542403869555
],
[
-0.8123794669120618,
2.307078703089572,
1.7663940426251783
],
[
2.320839217871389,
3.8444835034157165,
0.7541801082419991
],
[
0.8123794669120596,
2.307078703089572,
-0.847109882374822
],
[
-2.3208392178713892,
3.8444835034157165,
-1.8593238167580006
],
[
2.3249355756261485,
0.6675384022926256,
2.775887071502003
],
[
2.7260604228447125,
0.6675384022926256,
0.16238314650200353
]
] |
[
[
5.050995998470862,
0,
3.092843041016715e-16
],
[
-2.5254979992354305,
3.8705282882674683,
-2.4137280671421
],
[
0,
0,
5.22700785
]
] |
[
23,
23,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] | -2.459425
| 1.719
| 0.006703
| 9
| 9
|
[
"F",
"O",
"V"
] |
mp-2958
|
mp-2958
|
Dy(BC)2
|
# generated using pymatgen
data_Dy(BC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35165000
_cell_length_b 5.35165000
_cell_length_c 3.57096300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(BC)2
_chemical_formula_sum 'Dy2 B4 C4'
_cell_volume 102.27294354
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.50000000 0.00000000 1
Dy Dy1 1 0.00000000 0.00000000 0.00000000 1
B B2 1 0.13680000 0.63680000 0.50000000 1
B B3 1 0.63680000 0.86320000 0.50000000 1
B B4 1 0.86320000 0.36320000 0.50000000 1
B B5 1 0.36320000 0.13680000 0.50000000 1
C C6 1 0.83821100 0.66178900 0.50000000 1
C C7 1 0.33821100 0.83821100 0.50000000 1
C C8 1 0.66178900 0.16178900 0.50000000 1
C C9 1 0.16178900 0.33821100 0.50000000 1
|
# generated using pymatgen
data_Dy(BC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35165000
_cell_length_b 5.35165000
_cell_length_c 3.57096300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(BC)2
_chemical_formula_sum 'Dy2 B4 C4'
_cell_volume 102.27294354
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.50000000 0.00000000 1.0
Dy Dy1 1 0.00000000 0.00000000 0.00000000 1.0
B B2 1 0.63680000 0.13680000 0.50000000 1.0
B B3 1 0.86320000 0.63680000 0.50000000 1.0
B B4 1 0.36320000 0.86320000 0.50000000 1.0
B B5 1 0.13680000 0.36320000 0.50000000 1.0
C C6 1 0.66178900 0.83821100 0.50000000 1.0
C C7 1 0.83821100 0.33821100 0.50000000 1.0
C C8 1 0.16178900 0.66178900 0.50000000 1.0
C C9 1 0.33821100 0.16178900 0.50000000 1.0
|
[
[
-1.638470260664233e-16,
2.675825,
2.675825
],
[
0,
0,
0
],
[
1.7854815,
0.7321057200000001,
3.4079307200000004
],
[
1.7854814999999997,
3.4079307199999995,
4.619544280000001
],
[
1.7854814999999997,
4.61954428,
1.9437192800000005
],
[
1.7854814999999997,
1.9437192800000003,
0.7321057200000003
],
[
1.7854814999999997,
4.485811898150001,
3.54166310185
],
[
1.7854815,
1.80998689815,
4.485811898150001
],
[
1.7854814999999997,
3.5416631018499998,
0.8658381018500003
],
[
1.7854815,
0.86583810185,
1.8099868981500002
]
] |
[
[
3.570963,
0,
2.1865842039118148e-16
],
[
-3.2769405213284665e-16,
5.35165,
3.2769405213284665e-16
],
[
0,
0,
5.35165
]
] |
[
66,
66,
5,
5,
5,
5,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.446842
| 0
| 0
| 127
| 127
|
[
"Dy",
"B",
"C"
] |
mp-973634
|
mp-973634
|
Ho(AlC)3
|
# generated using pymatgen
data_Ho(AlC)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42882787
_cell_length_b 3.42882787
_cell_length_c 17.30045500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999744
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(AlC)3
_chemical_formula_sum 'Ho2 Al6 C6'
_cell_volume 176.14873750
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
Ho Ho1 1 0.00000000 0.00000000 0.50000000 1
Al Al2 1 0.33333300 0.66666700 0.13325600 1
Al Al3 1 0.66666700 0.33333300 0.25000000 1
Al Al4 1 0.33333300 0.66666700 0.36674400 1
Al Al5 1 0.66666700 0.33333300 0.63325600 1
Al Al6 1 0.33333300 0.66666700 0.75000000 1
Al Al7 1 0.66666700 0.33333300 0.86674400 1
C C8 1 0.66666700 0.33333300 0.09239300 1
C C9 1 0.33333300 0.66666700 0.25000000 1
C C10 1 0.66666700 0.33333300 0.40760700 1
C C11 1 0.33333300 0.66666700 0.59239300 1
C C12 1 0.66666700 0.33333300 0.75000000 1
C C13 1 0.33333300 0.66666700 0.90760700 1
|
# generated using pymatgen
data_Ho(AlC)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42882787
_cell_length_b 3.42882787
_cell_length_c 17.30045500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(AlC)3
_chemical_formula_sum 'Ho2 Al6 C6'
_cell_volume 176.14873323
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho1 1 0.00000000 0.00000000 0.50000000 1.0
Al Al2 1 0.33333333 0.66666667 0.13325600 1.0
Al Al3 1 0.66666667 0.33333333 0.25000000 1.0
Al Al4 1 0.33333333 0.66666667 0.36674400 1.0
Al Al5 1 0.66666667 0.33333333 0.63325600 1.0
Al Al6 1 0.33333333 0.66666667 0.75000000 1.0
Al Al7 1 0.66666667 0.33333333 0.86674400 1.0
C C8 1 0.66666667 0.33333333 0.09239300 1.0
C C9 1 0.33333333 0.66666667 0.25000000 1.0
C C10 1 0.66666667 0.33333333 0.40760700 1.0
C C11 1 0.33333333 0.66666667 0.59239300 1.0
C C12 1 0.66666667 0.33333333 0.75000000 1.0
C C13 1 0.33333333 0.66666667 0.90760700 1.0
|
[
[
0,
0,
0
],
[
0,
0,
8.6502275
],
[
1.714414001338195,
0.9898173341079035,
14.99506556852
],
[
6.344606326751358e-17,
1.979634668215807,
12.97534125
],
[
1.714414001338195,
0.9898173341079035,
10.95561693148
],
[
6.344606326751358e-17,
1.979634668215807,
6.34483806852
],
[
1.714414001338195,
0.9898173341079035,
4.325113750000001
],
[
6.344606326751358e-17,
1.979634668215807,
2.305389431479999
],
[
6.344606326751358e-17,
1.979634668215807,
15.702014061184999
],
[
1.714414001338195,
0.9898173341079035,
12.97534125
],
[
6.344606326751358e-17,
1.979634668215807,
10.248668438814999
],
[
1.714414001338195,
0.9898173341079035,
7.0517865611850015
],
[
6.344606326751358e-17,
1.979634668215807,
4.325113750000001
],
[
1.714414001338195,
0.9898173341079035,
1.5984409388149998
]
] |
[
[
3.4288280026763895,
0,
9.713079211253858e-16
],
[
-1.7144140013381945,
2.9694520023237105,
2.0995515379113683e-16
],
[
0,
0,
17.300455
]
] |
[
67,
67,
13,
13,
13,
13,
13,
13,
6,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.302933
| 0
| 0
| 194
| 194
|
[
"Al",
"C",
"Ho"
] |
mp-565431
|
mp-565431
|
Rb(WO3)3
|
# generated using pymatgen
data_Rb(WO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53009340
_cell_length_b 7.53009340
_cell_length_c 3.88298900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999470
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb(WO3)3
_chemical_formula_sum 'Rb1 W3 O9'
_cell_volume 190.67666212
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1
W W1 1 0.50000000 0.50000000 0.50000000 1
W W2 1 0.50000000 0.00000000 0.50000000 1
W W3 1 0.00000000 0.50000000 0.50000000 1
O O4 1 0.21026500 0.78973500 0.50000000 1
O O5 1 0.42053100 0.21026500 0.50000000 1
O O6 1 0.50000000 0.00000000 0.00000000 1
O O7 1 0.78973500 0.57946900 0.50000000 1
O O8 1 0.50000000 0.50000000 0.00000000 1
O O9 1 0.00000000 0.50000000 0.00000000 1
O O10 1 0.57946900 0.78973500 0.50000000 1
O O11 1 0.78973500 0.21026500 0.50000000 1
O O12 1 0.21026500 0.42053100 0.50000000 1
|
# generated using pymatgen
data_Rb(WO3)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53009340
_cell_length_b 7.53009340
_cell_length_c 3.88298900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb(WO3)3
_chemical_formula_sum 'Rb1 W3 O9'
_cell_volume 190.67665211
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1.0
W W1 1 0.50000000 0.50000000 0.50000000 1.0
W W2 1 0.50000000 0.00000000 0.50000000 1.0
W W3 1 0.00000000 0.50000000 0.50000000 1.0
O O4 1 0.21026500 0.78973500 0.50000000 1.0
O O5 1 0.42053000 0.21026500 0.50000000 1.0
O O6 1 0.50000000 0.00000000 0.00000000 1.0
O O7 1 0.78973500 0.57947000 0.50000000 1.0
O O8 1 0.50000000 0.50000000 0.00000000 1.0
O O9 1 0.00000000 0.50000000 0.00000000 1.0
O O10 1 0.57947000 0.78973500 0.50000000 1.0
O O11 1 0.78973500 0.21026500 0.50000000 1.0
O O12 1 0.21026500 0.42053000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.9414945000000012,
3.2606262627727767,
5.64756974838409
],
[
1.9414945000000012,
3.2606262627727767,
1.8825230483840885
],
[
1.9414945000000023,
6.521252525545553,
-6.032318214355022e-7
],
[
1.941494500000002,
5.150061363261717,
1.390073590480218
],
[
1.9414945000000015,
3.7788636797253563,
3.7650425853991596
],
[
3.882989000000001,
3.2606262627727767,
1.8825230483840885
],
[
1.9414945000000003,
1.371191162283836,
5.155113109941561
],
[
3.882989000000001,
3.2606262627727767,
5.64756974838409
],
[
2.4967063297102023e-15,
6.521252525545553,
-6.032318214355022e-7
],
[
1.941494500000001,
2.742388845820196,
0.0000035113690186835806
],
[
1.9414945000000003,
1.371191162283836,
2.37497250628796
],
[
1.941494500000002,
5.150061363261718,
-1.3900670131733834
]
] |
[
[
3.882989,
0,
2.3776450249871906e-16
],
[
2.4967063297102023e-15,
6.521252525545553,
-3.765047303231823
],
[
0,
0,
7.530093400000001
]
] |
[
37,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.2379
| 0
| 0.0038
| 191
| 191
|
[
"O",
"Rb",
"W"
] |
mp-1078389
|
mp-1078389
|
MoN
|
# generated using pymatgen
data_MoN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87114568
_cell_length_b 2.87114568
_cell_length_c 11.46374200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999254
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoN
_chemical_formula_sum 'Mo4 N4'
_cell_volume 81.84035872
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 0.25000000 1
Mo Mo1 1 0.00000000 0.00000000 0.75000000 1
Mo Mo2 1 0.00000000 0.00000000 0.50000000 1
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1
N N4 1 0.33333300 0.66666700 0.37066000 1
N N5 1 0.66666700 0.33333300 0.62934000 1
N N6 1 0.66666700 0.33333300 0.87066000 1
N N7 1 0.33333300 0.66666700 0.12934000 1
|
# generated using pymatgen
data_MoN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87114568
_cell_length_b 2.87114568
_cell_length_c 11.46374200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoN
_chemical_formula_sum 'Mo4 N4'
_cell_volume 81.84035279
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 0.25000000 1.0
Mo Mo1 1 0.00000000 0.00000000 0.75000000 1.0
Mo Mo2 1 0.00000000 0.00000000 0.50000000 1.0
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1.0
N N4 1 0.33333333 0.66666667 0.37066000 1.0
N N5 1 0.66666667 0.33333333 0.62934000 1.0
N N6 1 0.66666667 0.33333333 0.87066000 1.0
N N7 1 0.33333333 0.66666667 0.12934000 1.0
|
[
[
0,
0,
8.5978065
],
[
0,
0,
2.8659355
],
[
0,
0,
5.731871
],
[
0,
0,
0
],
[
1.435573001872119,
0.8288283344630095,
7.214591390280001
],
[
1.611943918611742e-17,
1.657656668926019,
4.249150609720002
],
[
1.611943918611742e-17,
1.657656668926019,
1.4827203902800017
],
[
1.435573001872119,
0.8288283344630095,
9.98102160972
]
] |
[
[
2.871146003744238,
0,
8.133294682519766e-16
],
[
-1.4355730018721187,
2.4864850033890287,
1.7580696834488758e-16
],
[
0,
0,
11.463742
]
] |
[
42,
42,
42,
42,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.536782
| 0
| 0.010333
| 194
| 194
|
[
"Mo",
"N"
] |
mp-20242
|
mp-20242
|
RbMnAs
|
# generated using pymatgen
data_RbMnAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48561600
_cell_length_b 4.48561600
_cell_length_c 8.39963600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbMnAs
_chemical_formula_sum 'Rb2 Mn2 As2'
_cell_volume 169.00698360
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.50000000 0.65386500 1
Rb Rb1 1 0.50000000 0.00000000 0.34613500 1
Mn Mn2 1 0.50000000 0.50000000 0.00000000 1
Mn Mn3 1 0.00000000 0.00000000 0.00000000 1
As As4 1 0.00000000 0.50000000 0.16344000 1
As As5 1 0.50000000 0.00000000 0.83656000 1
|
# generated using pymatgen
data_RbMnAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48561600
_cell_length_b 4.48561600
_cell_length_c 8.39963600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbMnAs
_chemical_formula_sum 'Rb2 Mn2 As2'
_cell_volume 169.00698360
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.50000000 0.65386500 1.0
Rb Rb1 1 0.50000000 0.00000000 0.34613500 1.0
Mn Mn2 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn3 1 0.00000000 0.00000000 0.00000000 1.0
As As4 1 0.00000000 0.50000000 0.16344000 1.0
As As5 1 0.50000000 0.00000000 0.83656000 1.0
|
[
[
-1.3733238191510386e-16,
2.242808,
5.49222799314
],
[
2.242808,
0,
2.90740800686
],
[
2.242808,
2.242808,
2.746647638302077e-16
],
[
0,
0,
0
],
[
-1.3733238191510386e-16,
2.242808,
1.37283650784
],
[
2.242808,
0,
7.026799492159999
]
] |
[
[
4.485616,
0,
2.746647638302077e-16
],
[
-2.746647638302077e-16,
4.485616,
2.746647638302077e-16
],
[
0,
0,
8.399636
]
] |
[
37,
37,
25,
25,
33,
33
] |
[
1,
1,
1
] | -0.202562
| 0
| 0.079478
| 129
| 129
|
[
"As",
"Mn",
"Rb"
] |
mp-18750
|
mp-18750
|
Mn(FeO2)2
|
# generated using pymatgen
data_Mn(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09896721
_cell_length_b 6.09897021
_cell_length_c 6.09896501
_cell_angle_alpha 120.00020189
_cell_angle_beta 90.00012569
_cell_angle_gamma 59.99978130
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn(FeO2)2
_chemical_formula_sum 'Mn2 Fe4 O8'
_cell_volume 160.41747270
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.12500400 0.25000200 0.12500300 1
Mn Mn1 1 0.87499800 0.74999800 0.87499800 1
Fe Fe2 1 0.49999900 0.00000000 0.50000000 1
Fe Fe3 1 0.49999900 0.50000000 0.00000100 1
Fe Fe4 1 0.00000000 0.00000000 0.49999900 1
Fe Fe5 1 0.50000000 0.50000000 0.49999900 1
O O6 1 0.73811400 0.47622800 0.73811300 1
O O7 1 0.26188400 0.97622900 0.71434400 1
O O8 1 0.26188600 0.97622800 0.26188500 1
O O9 1 0.71434400 0.52377100 0.26188400 1
O O10 1 0.73811300 0.02377200 0.73811400 1
O O11 1 0.28565500 0.47622900 0.73811500 1
O O12 1 0.26188500 0.52377200 0.26188600 1
O O13 1 0.73811400 0.02377100 0.28565500 1
|
# generated using pymatgen
data_Mn(FeO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62522740
_cell_length_b 8.62522740
_cell_length_c 8.62522740
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn(FeO2)2
_chemical_formula_sum 'Mn8 Fe16 O32'
_cell_volume 641.66989080
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn3 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn4 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn5 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn6 1 0.75000000 0.75000000 0.75000000 1.0
Mn Mn7 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe8 1 0.62500000 0.12500000 0.62500000 1.0
Fe Fe9 1 0.62500000 0.37500000 0.87500000 1.0
Fe Fe10 1 0.37500000 0.62500000 0.87500000 1.0
Fe Fe11 1 0.37500000 0.37500000 0.12500000 1.0
Fe Fe12 1 0.62500000 0.62500000 0.12500000 1.0
Fe Fe13 1 0.62500000 0.87500000 0.37500000 1.0
Fe Fe14 1 0.37500000 0.12500000 0.37500000 1.0
Fe Fe15 1 0.37500000 0.87500000 0.62500000 1.0
Fe Fe16 1 0.12500000 0.12500000 0.12500000 1.0
Fe Fe17 1 0.12500000 0.37500000 0.37500000 1.0
Fe Fe18 1 0.87500000 0.62500000 0.37500000 1.0
Fe Fe19 1 0.87500000 0.37500000 0.62500000 1.0
Fe Fe20 1 0.12500000 0.62500000 0.62500000 1.0
Fe Fe21 1 0.12500000 0.87500000 0.87500000 1.0
Fe Fe22 1 0.87500000 0.12500000 0.87500000 1.0
Fe Fe23 1 0.87500000 0.87500000 0.12500000 1.0
O O24 1 0.36311367 0.36311367 0.36311367 1.0
O O25 1 0.38688633 0.11311367 0.61311367 1.0
O O26 1 0.61311367 0.11311367 0.38688633 1.0
O O27 1 0.61311367 0.88688633 0.61311367 1.0
O O28 1 0.13688633 0.63688633 0.86311367 1.0
O O29 1 0.13688633 0.86311367 0.63688633 1.0
O O30 1 0.38688633 0.38688633 0.88688633 1.0
O O31 1 0.36311367 0.63688633 0.63688633 1.0
O O32 1 0.36311367 0.86311367 0.86311367 1.0
O O33 1 0.38688633 0.61311367 0.11311367 1.0
O O34 1 0.61311367 0.61311367 0.88688633 1.0
O O35 1 0.61311367 0.38688633 0.11311367 1.0
O O36 1 0.13688633 0.13688633 0.36311367 1.0
O O37 1 0.13688633 0.36311367 0.13688633 1.0
O O38 1 0.38688633 0.88688633 0.38688633 1.0
O O39 1 0.36311367 0.13688633 0.13688633 1.0
O O40 1 0.86311367 0.36311367 0.86311367 1.0
O O41 1 0.88688633 0.11311367 0.11311367 1.0
O O42 1 0.11311367 0.11311367 0.88688633 1.0
O O43 1 0.11311367 0.88688633 0.11311367 1.0
O O44 1 0.63688633 0.63688633 0.36311367 1.0
O O45 1 0.63688633 0.86311367 0.13688633 1.0
O O46 1 0.88688633 0.38688633 0.38688633 1.0
O O47 1 0.86311367 0.63688633 0.13688633 1.0
O O48 1 0.86311367 0.86311367 0.36311367 1.0
O O49 1 0.88688633 0.61311367 0.61311367 1.0
O O50 1 0.11311367 0.61311367 0.38688633 1.0
O O51 1 0.11311367 0.38688633 0.61311367 1.0
O O52 1 0.63688633 0.13688633 0.86311367 1.0
O O53 1 0.63688633 0.36311367 0.63688633 1.0
O O54 1 0.88688633 0.88688633 0.88688633 1.0
O O55 1 0.86311367 0.13688633 0.63688633 1.0
|
[
[
0.8802979866327524,
4.35727866409655,
-1.52474563486663
],
[
0.8803239085035145,
0.6224811857075876,
4.574215128348319
],
[
-1.7606068353090982,
2.4898898844416877,
3.049464719295353
],
[
0.8803118279055853,
2.4898898844416877,
1.5247271229827548
],
[
2.6409292269104636,
0,
1.5247536076896335
],
[
-1.7606033140919068,
2.4898849046718787,
-0.000014286699764489404
],
[
1.8443318294419393,
1.3041319962897984,
2.904502740763362
],
[
-2.4735066607573435,
3.6756477725935763,
1.524711241897747
],
[
-0.08369056750060522,
3.675637813053958,
2.9044854675499057
],
[
-0.8802967301195013,
1.4225011246579,
1.524739127713067
],
[
1.8443283082247486,
1.304136976059608,
0.14498097642271818
],
[
2.6409344708436437,
3.5572736644556664,
1.5247273162595574
],
[
-0.0836940887177976,
3.675642792823768,
0.14496370320926275
],
[
4.234146162112185,
1.3041319962897984,
1.5247521525711114
]
] |
[
[
5.281847890125148,
0,
-3.049469093622965
],
[
-3.521217191879594,
4.9797698093437575,
-0.00003467240176152474
],
[
0,
0,
6.09897021
]
] |
[
25,
25,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.836121
| 1.2203
| 0
| 227
| 227
|
[
"Mn",
"Fe",
"O"
] |
mp-632667
|
mp-632667
|
YbH2
|
# generated using pymatgen
data_YbH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79053646
_cell_length_b 3.79053646
_cell_length_c 5.07578500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000801
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbH2
_chemical_formula_sum 'Yb2 H4'
_cell_volume 63.15898922
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.66666700 0.33333300 0.75000000 1
Yb Yb1 1 0.33333300 0.66666700 0.25000000 1
H H2 1 0.33333300 0.66666700 0.75000000 1
H H3 1 0.66666700 0.33333300 0.25000000 1
H H4 1 0.00000000 0.00000000 0.50000000 1
H H5 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_YbH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79053646
_cell_length_b 3.79053646
_cell_length_c 5.07578500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbH2
_chemical_formula_sum 'Yb2 H4'
_cell_volume 63.15899435
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.66666667 0.33333333 0.75000000 1.0
Yb Yb1 1 0.33333333 0.66666667 0.25000000 1.0
H H2 1 0.33333333 0.66666667 0.75000000 1.0
H H3 1 0.66666667 0.33333333 0.25000000 1.0
H H4 1 0.00000000 0.00000000 0.50000000 1.0
H H5 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.5578146176455383e-16,
2.188467333874137,
1.26894625
],
[
1.895268000537772,
1.0942336669370683,
3.8068387500000007
],
[
1.895268000537772,
1.0942336669370683,
1.2689462500000002
],
[
1.5578146176455383e-16,
2.188467333874137,
3.8068387500000003
],
[
0,
0,
2.5378925
],
[
0,
0,
0
]
] |
[
[
3.7905360010755444,
0,
1.0737714578514261e-15
],
[
-1.8952680005377727,
3.2827010008112048,
2.32103417139517e-16
],
[
0,
0,
5.075785
]
] |
[
70,
70,
1,
1,
1,
1
] |
[
1,
1,
1
] | -0.686091
| 0.7787
| 0.035382
| 194
| 194
|
[
"H",
"Yb"
] |
mp-755852
|
mp-755852
|
Mn6O7F5
|
# generated using pymatgen
data_Mn6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63129365
_cell_length_b 5.63129365
_cell_length_c 7.57700471
_cell_angle_alpha 69.48024804
_cell_angle_beta 69.48024804
_cell_angle_gamma 69.25135738
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6O7F5
_chemical_formula_sum 'Mn6 O7 F5'
_cell_volume 203.28844557
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.69098900 0.68119000 0.84483600 1
Mn Mn1 1 0.33825700 0.32923900 0.67877700 1
Mn Mn2 1 0.67076100 0.66174300 0.32122300 1
Mn Mn3 1 0.31881000 0.30901100 0.15516400 1
Mn Mn4 1 0.00567900 0.99432100 0.50000000 1
Mn Mn5 1 0.97500400 0.02499600 0.00000000 1
O O6 1 0.64656700 0.02554100 0.66926100 1
O O7 1 0.97445900 0.35343300 0.33073900 1
O O8 1 0.21760300 0.22602600 0.95658500 1
O O9 1 0.77397400 0.78239700 0.04341500 1
O O10 1 0.36439200 0.96273500 0.33181900 1
O O11 1 0.03726500 0.63560800 0.66818100 1
O O12 1 0.67710700 0.32289300 0.00000000 1
F F13 1 0.90615400 0.89754200 0.30188400 1
F F14 1 0.57830900 0.57365700 0.61666500 1
F F15 1 0.10245800 0.09384600 0.69811600 1
F F16 1 0.42634300 0.42169100 0.38333500 1
F F17 1 0.29587100 0.70412900 0.00000000 1
|
# generated using pymatgen
data_Mn6O7F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.26777801
_cell_length_b 6.39954401
_cell_length_c 7.57700471
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.21263922
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6O7F5
_chemical_formula_sum 'Mn12 O14 F10'
_cell_volume 406.57689183
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.18608950 0.49510050 0.15516400 1.0
Mn Mn1 1 0.83374800 0.49549100 0.32122300 1.0
Mn Mn2 1 0.16625200 0.49549100 0.67877700 1.0
Mn Mn3 1 0.81391050 0.49510050 0.84483600 1.0
Mn Mn4 1 0.00000000 0.99432100 0.50000000 1.0
Mn Mn5 1 0.00000000 0.02499600 0.00000000 1.0
Mn Mn6 1 0.68608950 0.99510050 0.15516400 1.0
Mn Mn7 1 0.33374800 0.99549100 0.32122300 1.0
Mn Mn8 1 0.66625200 0.99549100 0.67877700 1.0
Mn Mn9 1 0.31391050 0.99510050 0.84483600 1.0
Mn Mn10 1 0.50000000 0.49432100 0.50000000 1.0
Mn Mn11 1 0.50000000 0.52499600 0.00000000 1.0
O O12 1 0.83605400 0.18948700 0.33073900 1.0
O O13 1 0.16394600 0.18948700 0.66926100 1.0
O O14 1 0.72181450 0.50421150 0.04341500 1.0
O O15 1 0.27818550 0.50421150 0.95658500 1.0
O O16 1 0.16356350 0.79917150 0.66818100 1.0
O O17 1 0.83643650 0.79917150 0.33181900 1.0
O O18 1 0.00000000 0.32289300 0.00000000 1.0
O O19 1 0.33605400 0.68948700 0.33073900 1.0
O O20 1 0.66394600 0.68948700 0.66926100 1.0
O O21 1 0.22181450 0.00421150 0.04341500 1.0
O O22 1 0.77818550 0.00421150 0.95658500 1.0
O O23 1 0.66356350 0.29917150 0.66818100 1.0
O O24 1 0.33643650 0.29917150 0.33181900 1.0
O O25 1 0.50000000 0.82289300 0.00000000 1.0
F F26 1 0.40184800 0.49569400 0.69811600 1.0
F F27 1 0.07598300 0.49767400 0.38333500 1.0
F F28 1 0.59815200 0.49569400 0.30188400 1.0
F F29 1 0.92401700 0.49767400 0.61666500 1.0
F F30 1 0.00000000 0.70412900 0.00000000 1.0
F F31 1 0.90184800 0.99569400 0.69811600 1.0
F F32 1 0.57598300 0.99767400 0.38333500 1.0
F F33 1 0.09815200 0.99569400 0.30188400 1.0
F F34 1 0.42401700 0.99767400 0.61666500 1.0
F F35 1 0.50000000 0.20412900 0.00000000 1.0
|
[
[
2.1113437942350837,
1.57198820826458,
2.414958627648872
],
[
4.458304116024871,
3.3663921119365585,
5.064189610246321
],
[
2.2420513355221336,
1.674891268274663,
6.460692819124114
],
[
4.592044007148997,
3.465322100468104,
9.109923801721562
],
[
1.413395306786777,
5.058269405392835,
5.762441214685217
],
[
5.176945250223033,
0.1271586359507632,
1.9739388596852177
],
[
5.63104034193607,
1.7979700023998344,
5.127188581045813
],
[
3.4455281174076338,
0.12993113781478932,
6.3976938483246215
],
[
5.170520491096118,
3.980178240197218,
3.4011368564717914
],
[
1.4621176576231734,
1.149830286822185,
8.123745572898642
],
[
1.0808859406472109,
3.2334392014479523,
6.391020746465481
],
[
3.2612991787662082,
4.897586389104596,
5.1338616829049535
],
[
4.0203153918165855,
1.6426081548267704,
9.550943569685217
],
[
0.6709353116169245,
0.4774095595069369,
5.677120314038007
],
[
2.8352492410214953,
2.145209327600956,
4.578498367442144
],
[
6.02784378393283,
4.565939207414,
5.847762115332428
],
[
3.848154559579704,
2.9182845904787658,
6.946384061928291
],
[
2.540109345097616,
3.582016449566942,
9.550943569685217
]
] |
[
[
5.273995975610424,
0,
1.9739388596852177
],
[
1.3913457360764638,
5.087159383531913,
1.9739388596852177
],
[
0,
0,
7.57700471
]
] |
[
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.228777
| 0
| 0.061426
| 5
| 5
|
[
"F",
"Mn",
"O"
] |
mp-274
|
mp-274
|
Nb5Sb4
|
# generated using pymatgen
data_Nb5Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58331765
_cell_length_b 7.58331765
_cell_length_c 7.58331765
_cell_angle_alpha 93.20384428
_cell_angle_beta 93.20384428
_cell_angle_gamma 152.65079337
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb5Sb4
_chemical_formula_sum 'Nb5 Sb4'
_cell_volume 194.66695655
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1
Nb Nb1 1 0.68827400 0.37247800 0.06075100 1
Nb Nb2 1 0.37247800 0.31172600 0.68420400 1
Nb Nb3 1 0.62752200 0.68827400 0.31579600 1
Nb Nb4 1 0.31172600 0.62752200 0.93924900 1
Sb Sb5 1 0.94685700 0.29327800 0.24013500 1
Sb Sb6 1 0.29327800 0.05314300 0.34642000 1
Sb Sb7 1 0.70672200 0.94685700 0.65358000 1
Sb Sb8 1 0.05314300 0.70672200 0.75986500 1
|
# generated using pymatgen
data_Nb5Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.42043600
_cell_length_b 10.42043600
_cell_length_c 3.58550600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb5Sb4
_chemical_formula_sum 'Nb10 Sb8'
_cell_volume 389.33391366
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb1 1 0.87247750 0.18827350 0.50000000 1.0
Nb Nb2 1 0.31172650 0.37247750 0.00000000 1.0
Nb Nb3 1 0.68827350 0.62752250 0.00000000 1.0
Nb Nb4 1 0.12752250 0.81172650 0.50000000 1.0
Nb Nb5 1 0.50000000 0.50000000 0.50000000 1.0
Nb Nb6 1 0.37247750 0.68827350 0.00000000 1.0
Nb Nb7 1 0.81172650 0.87247750 0.50000000 1.0
Nb Nb8 1 0.18827350 0.12752250 0.50000000 1.0
Nb Nb9 1 0.62752250 0.31172650 0.00000000 1.0
Sb Sb10 1 0.79327800 0.44685700 0.50000000 1.0
Sb Sb11 1 0.05314300 0.29327800 0.00000000 1.0
Sb Sb12 1 0.94685700 0.70672200 0.00000000 1.0
Sb Sb13 1 0.20672200 0.55314300 0.50000000 1.0
Sb Sb14 1 0.29327800 0.94685700 0.00000000 1.0
Sb Sb15 1 0.55314300 0.79327800 0.50000000 1.0
Sb Sb16 1 0.44685700 0.20672200 0.50000000 1.0
Sb Sb17 1 0.70672200 0.05314300 0.00000000 1.0
|
[
[
0,
0,
0
],
[
1.1918410694772315,
0.4476352968116112,
2.684761291346495
],
[
3.3780451929830506,
5.041462043747291,
1.2825942200527858
],
[
1.8477617067210634,
2.326898918403312,
7.5721840778190215
],
[
4.033965830226882,
6.920725665338992,
6.170017006525313
],
[
0.6034430843436159,
1.769401359646035,
5.103117389484892
],
[
3.0655732944576757,
2.552547604508212,
2.566886771897891
],
[
2.1602336052464386,
4.815813357642392,
6.287891525973917
],
[
4.622363815360498,
5.598959602504568,
3.751660908386916
]
] |
[
[
3.4838712646360883,
0,
0.847640431468484
],
[
1.7419356350680255,
7.368360962150603,
0.4238202164033241
],
[
0,
0,
7.58331765
]
] |
[
41,
41,
41,
41,
41,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.392558
| 0
| 0
| 87
| 87
|
[
"Nb",
"Sb"
] |
mp-865098
|
mp-865098
|
NaLaAu2
|
# generated using pymatgen
data_NaLaAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17995032
_cell_length_b 5.17995032
_cell_length_c 5.17995032
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLaAu2
_chemical_formula_sum 'Na1 La1 Au2'
_cell_volume 98.27923938
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
La La1 1 0.50000000 0.50000000 0.50000000 1
Au Au2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_NaLaAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32555599
_cell_length_b 7.32555599
_cell_length_c 7.32555599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLaAu2
_chemical_formula_sum 'Na4 La4 Au8'
_cell_volume 393.11695669
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.00000000 0.50000000 0.50000000 1.0
Na Na2 1 0.50000000 0.00000000 0.50000000 1.0
Na Na3 1 0.50000000 0.50000000 0.00000000 1.0
La La4 1 0.00000000 0.50000000 0.00000000 1.0
La La5 1 0.00000000 0.00000000 0.50000000 1.0
La La6 1 0.50000000 0.50000000 0.50000000 1.0
La La7 1 0.50000000 0.00000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.25000000 1.0
Au Au9 1 0.75000000 0.25000000 0.75000000 1.0
Au Au10 1 0.75000000 0.75000000 0.75000000 1.0
Au Au11 1 0.75000000 0.75000000 0.25000000 1.0
Au Au12 1 0.25000000 0.25000000 0.75000000 1.0
Au Au13 1 0.25000000 0.25000000 0.25000000 1.0
Au Au14 1 0.25000000 0.75000000 0.25000000 1.0
Au Au15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.9906457116408878,
2.1147058628277406,
5.17995032
],
[
1.495322855820444,
1.0573529314138697,
2.58997516
],
[
4.485968567461332,
3.17205879424161,
7.76992548
]
] |
[
[
4.485968567461333,
0,
2.5899751600000007
],
[
1.495322855820444,
4.22941172565548,
2.5899751600000003
],
[
0,
0,
5.17995032
]
] |
[
11,
57,
79,
79
] |
[
1,
1,
1
] | -0.623927
| 0
| 0
| 225
| 225
|
[
"Na",
"La",
"Au"
] |
mp-1220905
|
mp-1220905
|
NaTmTi2O6
|
# generated using pymatgen
data_NaTmTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30759000
_cell_length_b 5.52152600
_cell_length_c 7.60387000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTmTi2O6
_chemical_formula_sum 'Na2 Tm2 Ti4 O12'
_cell_volume 222.83898519
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.49355700 0.71307400 0.50000000 1
Na Na1 1 0.99355700 0.28692600 0.00000000 1
Tm Tm2 1 0.01928900 0.17571700 0.50000000 1
Tm Tm3 1 0.51928900 0.82428300 0.00000000 1
Ti Ti4 1 0.51247000 0.26534100 0.75287000 1
Ti Ti5 1 0.01247000 0.73465900 0.25287000 1
Ti Ti6 1 0.51247000 0.26534100 0.24713000 1
Ti Ti7 1 0.01247000 0.73465900 0.74713000 1
O O8 1 0.18627100 0.44161700 0.69371300 1
O O9 1 0.27873000 0.96373400 0.29315700 1
O O10 1 0.77873000 0.03626600 0.20684300 1
O O11 1 0.68627100 0.55838300 0.80628700 1
O O12 1 0.77873000 0.03626600 0.79315700 1
O O13 1 0.68627100 0.55838300 0.19371300 1
O O14 1 0.18627100 0.44161700 0.30628700 1
O O15 1 0.27873000 0.96373400 0.70684300 1
O O16 1 0.92093200 0.77907600 0.50000000 1
O O17 1 0.61127900 0.27637700 0.50000000 1
O O18 1 0.11127900 0.72362300 0.00000000 1
O O19 1 0.42093200 0.22092400 0.00000000 1
|
# generated using pymatgen
data_NaTmTi2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30759000
_cell_length_b 5.52152600
_cell_length_c 7.60387000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTmTi2O6
_chemical_formula_sum 'Na2 Tm2 Ti4 O12'
_cell_volume 222.83898519
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.49355700 0.71307400 0.50000000 1.0
Na Na1 1 0.99355700 0.28692600 0.00000000 1.0
Tm Tm2 1 0.01928900 0.17571700 0.50000000 1.0
Tm Tm3 1 0.51928900 0.82428300 0.00000000 1.0
Ti Ti4 1 0.51247000 0.26534100 0.24713000 1.0
Ti Ti5 1 0.01247000 0.73465900 0.74713000 1.0
Ti Ti6 1 0.51247000 0.26534100 0.75287000 1.0
Ti Ti7 1 0.01247000 0.73465900 0.25287000 1.0
O O8 1 0.18627100 0.44161700 0.30628700 1.0
O O9 1 0.27873000 0.96373400 0.70684300 1.0
O O10 1 0.77873000 0.03626600 0.79315700 1.0
O O11 1 0.68627100 0.55838300 0.19371300 1.0
O O12 1 0.77873000 0.03626600 0.20684300 1.0
O O13 1 0.68627100 0.55838300 0.80628700 1.0
O O14 1 0.18627100 0.44161700 0.69371300 1.0
O O15 1 0.27873000 0.96373400 0.29315700 1.0
O O16 1 0.92093200 0.77907600 0.50000000 1.0
O O17 1 0.61127900 0.27637700 0.50000000 1.0
O O18 1 0.11127900 0.72362300 0.00000000 1.0
O O19 1 0.42093200 0.22092400 0.00000000 1.0
|
[
[
2.61959819763,
3.937256630924,
3.8019350000000003
],
[
5.273393197630001,
1.584269369076,
4.199107255974563e-16
],
[
0.10237810350999996,
0.970225984142,
3.801935
],
[
2.7561731035099997,
4.551300015858,
4.474536782744673e-16
],
[
2.7199806473,
1.4650872303659999,
5.7247256069
],
[
0.06618564729999975,
4.056438769633999,
1.9227906069
],
[
2.7199806473,
1.4650872303659999,
1.8791443931
],
[
0.06618564729999975,
4.056438769633999,
5.6810793931
],
[
0.9886500968899999,
2.438399747542,
5.27490346931
],
[
1.4793845606999998,
5.321282338084,
2.2291277175900004
],
[
4.1331795607,
0.200243661916,
1.5728072824100001
],
[
3.64244509689,
3.0831262524579994,
6.13090153069
],
[
4.1331795607,
0.200243661916,
6.03106271759
],
[
3.64244509689,
3.0831262524579994,
1.4729684693100003
],
[
0.9886500968899999,
2.438399747542,
2.32896653069
],
[
1.4793845606999998,
5.321282338084,
5.374742282410001
],
[
4.88792947388,
4.3016883899759994,
3.8019350000000003
],
[
3.24441830761,
1.526022791302,
3.8019350000000003
],
[
0.5906233076099998,
3.995503208698,
2.808192579340697e-16
],
[
2.2341344738799997,
1.219837610024,
2.1149479284486734e-16
]
] |
[
[
5.30759,
0,
3.2499615523432503e-16
],
[
-3.380959571154444e-16,
5.521526,
3.380959571154444e-16
],
[
0,
0,
7.60387
]
] |
[
11,
11,
69,
69,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.451609
| 2.4036
| 0.012929
| 31
| 31
|
[
"Na",
"O",
"Ti",
"Tm"
] |
mp-2268
|
mp-2268
|
TbAg
|
# generated using pymatgen
data_TbAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66013100
_cell_length_b 3.66013100
_cell_length_c 3.66013100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAg
_chemical_formula_sum 'Tb1 Ag1'
_cell_volume 49.03316066
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.50000000 0.50000000 1
Ag Ag1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_TbAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66013100
_cell_length_b 3.66013100
_cell_length_c 3.66013100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAg
_chemical_formula_sum 'Tb1 Ag1'
_cell_volume 49.03316066
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag1 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.8300654999999997,
1.8300655,
1.8300655000000001
],
[
0,
0,
0
]
] |
[
[
3.660131,
0,
2.2411838568050004e-16
],
[
-2.2411838568050004e-16,
3.660131,
2.2411838568050004e-16
],
[
0,
0,
3.660131
]
] |
[
65,
47
] |
[
1,
1,
1
] | -0.310714
| 0
| 0
| 221
| 221
|
[
"Ag",
"Tb"
] |
mp-981215
|
mp-981215
|
Zn3Co
|
# generated using pymatgen
data_Zn3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73377200
_cell_length_b 3.73377200
_cell_length_c 3.73377200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3Co
_chemical_formula_sum 'Zn3 Co1'
_cell_volume 52.05271464
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.50000000 0.50000000 1
Zn Zn1 1 0.50000000 0.00000000 0.50000000 1
Zn Zn2 1 0.50000000 0.50000000 0.00000000 1
Co Co3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Zn3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73377200
_cell_length_b 3.73377200
_cell_length_c 3.73377200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3Co
_chemical_formula_sum 'Zn3 Co1'
_cell_volume 52.05271464
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn1 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn2 1 0.50000000 0.50000000 0.00000000 1.0
Co Co3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.1431379821365027e-16,
1.866886,
1.8668860000000003
],
[
1.866886,
0,
1.8668860000000003
],
[
1.8668859999999998,
1.866886,
2.2862759642730055e-16
],
[
0,
0,
0
]
] |
[
[
3.733772,
0,
2.2862759642730055e-16
],
[
-2.2862759642730055e-16,
3.733772,
2.2862759642730055e-16
],
[
0,
0,
3.733772
]
] |
[
30,
30,
30,
27
] |
[
1,
1,
1
] | -0.054867
| 0
| 0.032537
| 221
| 221
|
[
"Zn",
"Co"
] |
mp-553956
|
mp-553956
|
P2Pb3O8
|
# generated using pymatgen
data_P2Pb3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54308466
_cell_length_b 5.54308466
_cell_length_c 7.58101384
_cell_angle_alpha 68.60967447
_cell_angle_beta 68.60967447
_cell_angle_gamma 61.17335053
_symmetry_Int_Tables_number 1
_chemical_formula_structural P2Pb3O8
_chemical_formula_sum 'P2 Pb3 O8'
_cell_volume 184.84848829
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 1 0.90423100 0.90423100 0.79172100 1
P P1 1 0.09576900 0.09576900 0.20827900 1
Pb Pb2 1 0.27794500 0.27794500 0.64172800 1
Pb Pb3 1 0.72205500 0.72205500 0.35827200 1
Pb Pb4 1 0.50000000 0.50000000 0.00000000 1
O O5 1 0.76608400 0.21506500 0.28320300 1
O O6 1 0.23391600 0.78493500 0.71679700 1
O O7 1 0.78493500 0.23391600 0.71679700 1
O O8 1 0.21506500 0.76608400 0.28320300 1
O O9 1 0.22173700 0.22173700 0.28857500 1
O O10 1 0.77826300 0.77826300 0.71142500 1
O O11 1 0.82404100 0.82404100 0.01737400 1
O O12 1 0.17595900 0.17595900 0.98262600 1
|
# generated using pymatgen
data_P2Pb3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.54364401
_cell_length_b 5.64110000
_cell_length_c 7.58101384
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.06642318
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P2Pb3O8
_chemical_formula_sum 'P4 Pb6 O16'
_cell_volume 369.69697701
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 1 0.40423100 0.50000000 0.20827900 1.0
P P1 1 0.59576900 0.50000000 0.79172100 1.0
P P2 1 0.90423100 0.00000000 0.20827900 1.0
P P3 1 0.09576900 0.00000000 0.79172100 1.0
Pb Pb4 1 0.77794500 0.50000000 0.35827200 1.0
Pb Pb5 1 0.22205500 0.50000000 0.64172800 1.0
Pb Pb6 1 0.00000000 0.50000000 0.00000000 1.0
Pb Pb7 1 0.27794500 0.00000000 0.35827200 1.0
Pb Pb8 1 0.72205500 0.00000000 0.64172800 1.0
Pb Pb9 1 0.50000000 0.00000000 0.00000000 1.0
O O10 1 0.99057450 0.22449050 0.71679700 1.0
O O11 1 0.00942550 0.77550950 0.28320300 1.0
O O12 1 0.00942550 0.22449050 0.28320300 1.0
O O13 1 0.99057450 0.77550950 0.71679700 1.0
O O14 1 0.72173700 0.50000000 0.71142500 1.0
O O15 1 0.27826300 0.50000000 0.28857500 1.0
O O16 1 0.32404100 0.50000000 0.98262600 1.0
O O17 1 0.67595900 0.50000000 0.01737400 1.0
O O18 1 0.49057450 0.72449050 0.71679700 1.0
O O19 1 0.50942550 0.27550950 0.28320300 1.0
O O20 1 0.50942550 0.72449050 0.28320300 1.0
O O21 1 0.49057450 0.27550950 0.71679700 1.0
O O22 1 0.22173700 0.00000000 0.71142500 1.0
O O23 1 0.77826300 0.00000000 0.28857500 1.0
O O24 1 0.82404100 0.00000000 0.98262600 1.0
O O25 1 0.17595900 0.00000000 0.01737400 1.0
|
[
[
0.6933437723984397,
0.45243647166961787,
1.966192887519614
],
[
6.546407842408437,
4.271811162425109,
9.658163849850665
],
[
5.227498852229379,
3.411166625436268,
5.6355809462451765
],
[
2.0122527625774977,
1.3130810086584594,
5.988775791125103
],
[
3.6198758074034383,
2.3621238170473635,
2.021671448685139
],
[
4.537447520692327,
1.1050771095769016,
7.4938299546347835
],
[
2.7023040941145484,
3.6191705245178243,
4.130526782735495
],
[
4.400970963001603,
1.0160203174265816,
4.130526782735497
],
[
2.838780651805273,
3.708227316668144,
7.493829954634781
],
[
5.634430810994444,
3.676707136453465,
8.540106944458085
],
[
1.605320803812432,
1.0475404976412623,
3.084249792912194
],
[
1.273899454389803,
0.831273889447674,
8.160763878422216
],
[
5.965852160417073,
3.892973744647053,
3.463592858948062
]
] |
[
[
5.161262646048797,
0,
2.0216714486851406
],
[
2.078488968758079,
4.724247634094727,
2.021671448685137
],
[
0,
0,
7.58101384
]
] |
[
15,
15,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.300605
| 3.1837
| 0.034709
| 12
| 12
|
[
"O",
"P",
"Pb"
] |
mp-1217224
|
mp-1217224
|
Ti4Co5Ni
|
# generated using pymatgen
data_Ti4Co5Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03013000
_cell_length_b 3.03013000
_cell_length_c 13.94581000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti4Co5Ni
_chemical_formula_sum 'Ti4 Co5 Ni1'
_cell_volume 128.04607377
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.18368700 1
Ti Ti1 1 0.50000000 0.50000000 0.39483100 1
Ti Ti2 1 0.50000000 0.50000000 0.60516900 1
Ti Ti3 1 0.50000000 0.50000000 0.81631300 1
Co Co4 1 0.00000000 0.00000000 0.90652900 1
Co Co5 1 0.00000000 0.00000000 0.09347100 1
Co Co6 1 0.00000000 0.00000000 0.29531800 1
Co Co7 1 0.00000000 0.00000000 0.50000000 1
Co Co8 1 0.00000000 0.00000000 0.70468200 1
Ni Ni9 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Ti4Co5Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03013000
_cell_length_b 3.03013000
_cell_length_c 13.94581000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti4Co5Ni
_chemical_formula_sum 'Ti4 Co5 Ni1'
_cell_volume 128.04607377
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.50000000 0.18368700 1.0
Ti Ti1 1 0.50000000 0.50000000 0.39483100 1.0
Ti Ti2 1 0.50000000 0.50000000 0.60516900 1.0
Ti Ti3 1 0.50000000 0.50000000 0.81631300 1.0
Co Co4 1 0.00000000 0.00000000 0.90652900 1.0
Co Co5 1 0.00000000 0.00000000 0.09347100 1.0
Co Co6 1 0.00000000 0.00000000 0.29531800 1.0
Co Co7 1 0.00000000 0.00000000 0.50000000 1.0
Co Co8 1 0.00000000 0.00000000 0.70468200 1.0
Ni Ni9 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.515065,
1.515065,
2.56166400147
],
[
1.515065,
1.515065,
5.50623810811
],
[
1.515065,
1.515065,
8.43957189189
],
[
1.515065,
1.515065,
11.38414599853
],
[
0,
0,
12.64228119349
],
[
0,
0,
1.30352880651
],
[
0,
0,
4.118448717580001
],
[
0,
0,
6.972905
],
[
0,
0,
9.82736128242
],
[
1.515065,
1.515065,
1.8554195027501848e-16
]
] |
[
[
3.03013,
0,
1.8554195027501848e-16
],
[
-1.8554195027501848e-16,
3.03013,
1.8554195027501848e-16
],
[
0,
0,
13.94581
]
] |
[
22,
22,
22,
22,
27,
27,
27,
27,
27,
28
] |
[
1,
1,
1
] | -0.300701
| 0
| 0.073769
| 123
| 123
|
[
"Co",
"Ni",
"Ti"
] |
mp-1540000
|
mp-1540000
|
BaGaH5
|
# generated using pymatgen
data_BaGaH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60669300
_cell_length_b 5.01670018
_cell_length_c 8.74794110
_cell_angle_alpha 89.99687270
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaGaH5
_chemical_formula_sum 'Ba2 Ga2 H10'
_cell_volume 202.16839667
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25968200 0.75009500 0.66229600 1
Ba Ba1 1 0.75968200 0.24990500 0.33770400 1
Ga Ga2 1 0.67023000 0.25019600 0.85742100 1
Ga Ga3 1 0.17023000 0.74980400 0.14257900 1
H H4 1 0.32364800 0.25033400 0.83830600 1
H H5 1 0.82364800 0.74966600 0.16169400 1
H H6 1 0.77596400 0.99197500 0.76364500 1
H H7 1 0.27596400 0.00802500 0.23635500 1
H H8 1 0.77609400 0.50910600 0.76434700 1
H H9 1 0.27609400 0.49089400 0.23565300 1
H H10 1 0.78231900 0.24941400 0.02722900 1
H H11 1 0.28231900 0.75058600 0.97277100 1
H H12 1 0.26357200 0.25012900 0.51476400 1
H H13 1 0.76357200 0.74987100 0.48523600 1
|
# generated using pymatgen
data_BaGaH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60669300
_cell_length_b 5.01670018
_cell_length_c 8.74794110
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaGaH5
_chemical_formula_sum 'Ba2 Ga2 H10'
_cell_volume 202.16839702
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25968200 0.50000000 0.66229600 1.0
Ba Ba1 1 0.75968200 0.00000000 0.33770400 1.0
Ga Ga2 1 0.67023000 0.00000000 0.85742100 1.0
Ga Ga3 1 0.17023000 0.50000000 0.14257900 1.0
H H4 1 0.32364800 0.00000000 0.83830600 1.0
H H5 1 0.82364800 0.50000000 0.16169400 1.0
H H6 1 0.77596400 0.74197500 0.76364500 1.0
H H7 1 0.27596400 0.75802500 0.23635500 1.0
H H8 1 0.77596400 0.25802500 0.76364500 1.0
H H9 1 0.27596400 0.24197500 0.23635500 1.0
H H10 1 0.78231900 0.00000000 0.02722900 1.0
H H11 1 0.28231900 0.50000000 0.97277100 1.0
H H12 1 0.26357200 0.00000000 0.51476400 1.0
H H13 1 0.76357200 0.50000000 0.48523600 1.0
|
[
[
1.1962752516259998,
3.7630017159118077,
5.79393178972769
],
[
3.499621751626,
1.253698456615416,
2.9542831302045722
],
[
3.08754384939,
1.2551583163656213,
7.500736914554873
],
[
0.7841973493899997,
3.7615418561616027,
1.24747800537739
],
[
1.490946976064,
1.25585062098943,
7.333520058215523
],
[
3.794293476064,
3.760849551537794,
1.4146948617167394
],
[
3.5746279270519996,
4.976441153642693,
6.680593103836806
],
[
1.2712814270519999,
0.04025901888453097,
2.0676218160954565
],
[
3.5752267971419998,
2.5540321580346443,
6.686601939332134
],
[
1.2718802971419998,
2.462668014492579,
2.061612980600128
],
[
3.603903461067,
1.251235256830705,
0.2382659827364854
],
[
1.3005569610669998,
3.7654649156965188,
8.509948937195777
],
[
1.2141952873959998,
1.2548221974540619,
4.503193642706237
],
[
3.5175417873959995,
3.7618779750731615,
4.245021277226026
]
] |
[
[
4.606693,
0,
2.820785918552259e-16
],
[
-3.0718429042837194e-16,
5.016700172527224,
0.0002738199322618839
],
[
0,
0,
8.7479411
]
] |
[
56,
56,
31,
31,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] | -0.365474
| 3.1292
| 0
| 31
| 31
|
[
"Ba",
"Ga",
"H"
] |
mp-639
|
mp-639
|
US2
|
# generated using pymatgen
data_US2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05493700
_cell_length_b 7.02605800
_cell_length_c 8.45776700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural US2
_chemical_formula_sum 'U4 S8'
_cell_volume 240.96366409
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.25000000 0.74971800 0.12210500 1
U U1 1 0.75000000 0.25028200 0.87789500 1
U U2 1 0.25000000 0.24971800 0.37789500 1
U U3 1 0.75000000 0.75028200 0.62210500 1
S S4 1 0.25000000 0.02954900 0.66609800 1
S S5 1 0.75000000 0.97045100 0.33390200 1
S S6 1 0.25000000 0.52954900 0.83390200 1
S S7 1 0.75000000 0.47045100 0.16609800 1
S S8 1 0.25000000 0.64005100 0.43001500 1
S S9 1 0.75000000 0.35994900 0.56998500 1
S S10 1 0.25000000 0.14005100 0.06998500 1
S S11 1 0.75000000 0.85994900 0.93001500 1
|
# generated using pymatgen
data_US2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05493700
_cell_length_b 7.02605800
_cell_length_c 8.45776700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural US2
_chemical_formula_sum 'U4 S8'
_cell_volume 240.96366409
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.25000000 0.24971800 0.62210500 1.0
U U1 1 0.75000000 0.75028200 0.37789500 1.0
U U2 1 0.25000000 0.74971800 0.87789500 1.0
U U3 1 0.75000000 0.25028200 0.12210500 1.0
S S4 1 0.25000000 0.52954900 0.16609800 1.0
S S5 1 0.75000000 0.47045100 0.83390200 1.0
S S6 1 0.25000000 0.02954900 0.33390200 1.0
S S7 1 0.75000000 0.97045100 0.66609800 1.0
S S8 1 0.25000000 0.14005100 0.93001500 1.0
S S9 1 0.75000000 0.85994900 0.06998500 1.0
S S10 1 0.25000000 0.64005100 0.56998500 1.0
S S11 1 0.75000000 0.35994900 0.43001500 1.0
|
[
[
1.0137342499999997,
5.267562151644,
1.0327356395350005
],
[
3.04120275,
1.758495848356,
7.425031360465001
],
[
1.01373425,
1.754533151644,
3.196147860465
],
[
3.0412027499999996,
5.271524848356,
5.261619139535001
],
[
1.01373425,
0.207612987842,
5.6337016831660005
],
[
3.0412027499999996,
6.818445012158,
2.8240653168340004
],
[
1.0137342499999997,
3.7206419878420003,
7.052948816834001
],
[
3.04120275,
3.305416012158,
1.4048181831660005
],
[
1.0137342499999997,
4.497035448958,
3.636966676505
],
[
3.04120275,
2.529022551042,
4.820800323495
],
[
1.01373425,
0.984006448958,
0.5919168234950002
],
[
3.0412027499999996,
6.042051551041999,
7.865850176505002
]
] |
[
[
4.054937,
0,
2.4829328088970853e-16
],
[
-4.302219720161827e-16,
7.026058,
4.302219720161827e-16
],
[
0,
0,
8.457767
]
] |
[
92,
92,
92,
92,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.70229
| 0
| 0.003082
| 62
| 62
|
[
"S",
"U"
] |
mp-5423
|
mp-5423
|
Pr(MnSi)2
|
# generated using pymatgen
data_Pr(MnSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97143067
_cell_length_b 5.97143067
_cell_length_c 5.97143067
_cell_angle_alpha 140.99369956
_cell_angle_beta 140.99369956
_cell_angle_gamma 56.34756963
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(MnSi)2
_chemical_formula_sum 'Pr1 Mn2 Si2'
_cell_volume 83.68593906
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.75000000 0.25000000 0.50000000 1
Mn Mn2 1 0.25000000 0.75000000 0.50000000 1
Si Si3 1 0.62615900 0.62615900 0.00000000 1
Si Si4 1 0.37384100 0.37384100 0.00000000 1
|
# generated using pymatgen
data_Pr(MnSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98722800
_cell_length_b 3.98722800
_cell_length_c 10.52786601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(MnSi)2
_chemical_formula_sum 'Pr2 Mn4 Si4'
_cell_volume 167.37187852
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.75000000 1.0
Mn Mn3 1 0.00000000 0.50000000 0.75000000 1.0
Mn Mn4 1 0.00000000 0.50000000 0.25000000 1.0
Mn Mn5 1 0.50000000 0.00000000 0.25000000 1.0
Si Si6 1 0.50000000 0.50000000 0.87384100 1.0
Si Si7 1 0.00000000 0.00000000 0.62615900 1.0
Si Si8 1 0.00000000 0.00000000 0.37384100 1.0
Si Si9 1 0.50000000 0.50000000 0.12615900 1.0
|
[
[
0,
0,
0
],
[
2.700971364568961,
0.9321910804578161,
1.6545446303796891
],
[
0.5860073614013858,
2.7965732413734474,
1.6545446301077398
],
[
2.0581713120748666,
2.334799338993542,
-0.16034959084592185
],
[
1.22880741389548,
1.3939649828377212,
3.4694388513333507
]
] |
[
[
3.758453366152748,
0,
-1.3311707044843357
],
[
-0.4714746401824016,
3.7287643218312634,
-1.3311707050282353
],
[
0,
0,
5.97143067
]
] |
[
59,
25,
25,
14,
14
] |
[
1,
1,
1
] | -0.526543
| 0
| 0
| 139
| 139
|
[
"Mn",
"Pr",
"Si"
] |
mp-1102660
|
mp-1102660
|
FeCoSi
|
# generated using pymatgen
data_FeCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78061700
_cell_length_b 4.88656400
_cell_length_c 7.12575000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeCoSi
_chemical_formula_sum 'Fe4 Co4 Si4'
_cell_volume 131.64272255
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.75000000 0.45563700 0.22604100 1
Fe Fe1 1 0.75000000 0.95563700 0.27395900 1
Fe Fe2 1 0.25000000 0.54436300 0.77395900 1
Fe Fe3 1 0.25000000 0.04436300 0.72604100 1
Co Co4 1 0.75000000 0.32174900 0.56371600 1
Co Co5 1 0.75000000 0.82174900 0.93628400 1
Co Co6 1 0.25000000 0.67825100 0.43628500 1
Co Co7 1 0.25000000 0.17825100 0.06371500 1
Si Si8 1 0.75000000 0.29221300 0.89395200 1
Si Si9 1 0.75000000 0.79221300 0.60604800 1
Si Si10 1 0.25000000 0.70778700 0.10604800 1
Si Si11 1 0.25000000 0.20778700 0.39395200 1
|
# generated using pymatgen
data_FeCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78061700
_cell_length_b 4.88656400
_cell_length_c 7.12575000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeCoSi
_chemical_formula_sum 'Fe4 Co4 Si4'
_cell_volume 131.64272255
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.75000000 0.95563700 0.72604100 1.0
Fe Fe1 1 0.75000000 0.45563700 0.77395900 1.0
Fe Fe2 1 0.25000000 0.04436300 0.27395900 1.0
Fe Fe3 1 0.25000000 0.54436300 0.22604100 1.0
Co Co4 1 0.75000000 0.82174900 0.06371600 1.0
Co Co5 1 0.75000000 0.32174900 0.43628400 1.0
Co Co6 1 0.25000000 0.17825100 0.93628400 1.0
Co Co7 1 0.25000000 0.67825100 0.56371600 1.0
Si Si8 1 0.75000000 0.79221300 0.39395200 1.0
Si Si9 1 0.75000000 0.29221300 0.10604800 1.0
Si Si10 1 0.25000000 0.20778700 0.60604800 1.0
Si Si11 1 0.25000000 0.70778700 0.89395200 1.0
|
[
[
2.83546275,
2.226499361268,
1.6107116557500003
],
[
2.8354627499999996,
4.669781361268,
1.9521633442500006
],
[
0.9451542499999999,
2.660064638732,
5.51503834425
],
[
0.94515425,
0.216782638732,
5.17358665575
],
[
2.83546275,
1.572247080436,
4.016899287
],
[
2.8354627499999996,
4.015529080436,
6.671725713000001
],
[
0.9451542499999998,
3.3143169195640003,
3.10885783875
],
[
0.94515425,
0.8710349195639999,
0.4540171612500001
],
[
2.83546275,
1.427917526132,
6.370078464
],
[
2.8354627499999996,
3.8711995261319996,
4.318546536
],
[
0.9451542499999998,
3.4586464738680003,
0.7556715360000003
],
[
0.9451542499999999,
1.0153644738679999,
2.807203464
]
] |
[
[
3.780617,
0,
2.3149602539260344e-16
],
[
-2.9921574807143436e-16,
4.886564,
2.9921574807143436e-16
],
[
0,
0,
7.12575
]
] |
[
26,
26,
26,
26,
27,
27,
27,
27,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.357399
| 0
| 0.073687
| 62
| 62
|
[
"Co",
"Fe",
"Si"
] |
mp-1216170
|
mp-1216170
|
Y(VFe5)2
|
# generated using pymatgen
data_Y(VFe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69016600
_cell_length_b 6.43861639
_cell_length_c 6.43861639
_cell_angle_alpha 97.26026129
_cell_angle_beta 111.35968493
_cell_angle_gamma 68.64031507
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(VFe5)2
_chemical_formula_sum 'Y1 V2 Fe10'
_cell_volume 168.63690714
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
V V1 1 0.00000000 0.35911100 0.35911100 1
V V2 1 0.00000000 0.64088900 0.64088900 1
Fe Fe3 1 0.72620200 0.77379800 0.22620200 1
Fe Fe4 1 0.27379800 0.22620200 0.77379800 1
Fe Fe5 1 0.50000000 0.77090200 0.77090200 1
Fe Fe6 1 0.50000000 0.22909800 0.22909800 1
Fe Fe7 1 0.50000000 0.00000000 0.50000000 1
Fe Fe8 1 0.00000000 0.00000000 0.50000000 1
Fe Fe9 1 0.50000000 0.50000000 0.00000000 1
Fe Fe10 1 0.00000000 0.50000000 0.00000000 1
Fe Fe11 1 0.64057100 0.35942900 0.64057100 1
Fe Fe12 1 0.35942900 0.64057100 0.35942900 1
|
# generated using pymatgen
data_Y(VFe5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69016600
_cell_length_b 8.44937800
_cell_length_c 8.51078600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(VFe5)2
_chemical_formula_sum 'Y2 V4 Fe20'
_cell_volume 337.27381438
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.50000000 0.50000000 0.50000000 1.0
V V2 1 0.00000000 0.00000000 0.35911100 1.0
V V3 1 0.00000000 0.00000000 0.64088900 1.0
V V4 1 0.50000000 0.50000000 0.85911100 1.0
V V5 1 0.50000000 0.50000000 0.14088900 1.0
Fe Fe6 1 0.00000000 0.27379800 0.50000000 1.0
Fe Fe7 1 0.00000000 0.72620200 0.50000000 1.0
Fe Fe8 1 0.50000000 0.00000000 0.77090200 1.0
Fe Fe9 1 0.50000000 0.00000000 0.22909800 1.0
Fe Fe10 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe11 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe12 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe13 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe14 1 0.50000000 0.85942900 0.50000000 1.0
Fe Fe15 1 0.50000000 0.14057100 0.50000000 1.0
Fe Fe16 1 0.50000000 0.77379800 0.00000000 1.0
Fe Fe17 1 0.50000000 0.22620200 0.00000000 1.0
Fe Fe18 1 0.00000000 0.50000000 0.27090200 1.0
Fe Fe19 1 0.00000000 0.50000000 0.72909800 1.0
Fe Fe20 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe21 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe22 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe23 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe24 1 0.00000000 0.35942900 0.00000000 1.0
Fe Fe25 1 0.00000000 0.64057100 0.00000000 1.0
|
[
[
0,
0,
0
],
[
3.5780298981563705,
2.1533033801636874,
3.7282323597711495
],
[
2.9581690664216693,
3.8429021946131567,
5.313212690012971
],
[
3.8617454495905643,
4.639851881351171,
3.0027734413419864
],
[
2.6744535149874755,
1.3563536934256712,
6.038671608442133
],
[
4.856168589370832,
4.622486870006617,
6.89865598553211
],
[
1.6800303752072072,
1.373718704770225,
2.14278906425201
],
[
2.075572235221294e-16,
0,
3.2193081950625118
],
[
2.1840046983579025,
0,
4.073438018004906
],
[
3.26809948228902,
2.9981027873884214,
1.3014143298295484
],
[
5.452104180646922,
2.9981027873884214,
8.594160542896967
],
[
0.7793102081871556,
2.155210173536466,
4.445924985690661
],
[
1.3888793596750795,
3.840995401240377,
2.887260418208669
]
] |
[
[
4.368009396715805,
0,
1.7082596458847894
],
[
2.1681895678622345,
5.996205574776843,
0.8945690137743071
],
[
0,
0,
6.4386163901250235
]
] |
[
39,
23,
23,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.069669
| 0
| 0.028497
| 71
| 71
|
[
"Fe",
"V",
"Y"
] |
mp-1227060
|
mp-1227060
|
CaSmAlO4
|
# generated using pymatgen
data_CaSmAlO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58423269
_cell_length_b 6.58423269
_cell_length_c 6.58423269
_cell_angle_alpha 147.37002393
_cell_angle_beta 147.37002393
_cell_angle_gamma 46.81621206
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSmAlO4
_chemical_formula_sum 'Ca1 Sm1 Al1 O4'
_cell_volume 82.68637124
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.64331500 0.64331500 0.00000000 1
Sm Sm1 1 0.35828400 0.35828400 0.00000000 1
Al Al2 1 0.00721800 0.00721800 0.00000000 1
O O3 1 0.83229800 0.83229800 0.00000000 1
O O4 1 0.16719000 0.16719000 0.00000000 1
O O5 1 0.99584800 0.49584800 0.50000000 1
O O6 1 0.49584800 0.99584800 0.50000000 1
|
# generated using pymatgen
data_CaSmAlO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.69925600
_cell_length_b 3.69925600
_cell_length_c 12.08467999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSmAlO4
_chemical_formula_sum 'Ca2 Sm2 Al2 O8'
_cell_volume 165.37274231
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.14331500 1.0
Ca Ca1 1 0.00000000 0.00000000 0.64331500 1.0
Sm Sm2 1 0.00000000 0.00000000 0.35828400 1.0
Sm Sm3 1 0.50000000 0.50000000 0.85828400 1.0
Al Al4 1 0.00000000 0.00000000 0.00721800 1.0
Al Al5 1 0.50000000 0.50000000 0.50721800 1.0
O O6 1 0.50000000 0.50000000 0.33229800 1.0
O O7 1 0.00000000 0.00000000 0.16719000 1.0
O O8 1 0.50000000 0.00000000 0.49584800 1.0
O O9 1 0.00000000 0.50000000 0.49584800 1.0
O O10 1 0.00000000 0.00000000 0.83229800 1.0
O O11 1 0.50000000 0.50000000 0.66719000 1.0
O O12 1 0.00000000 0.50000000 0.99584800 1.0
O O13 1 0.50000000 0.00000000 0.99584800 1.0
|
[
[
2.0882771593587144,
2.2755592610265967,
0.55018974788833
],
[
1.1630325637730778,
1.2673363348867246,
3.9734024680543474
],
[
0.02343048823088409,
0.025531795070983847,
0.08004828296663061
],
[
2.701738500081514,
2.94403740288026,
2.646028575802262
],
[
0.5427186654643269,
0.5913910803432794,
1.8541524562470175
],
[
3.3847285845495163,
1.7539331563254643,
4.979406480490159
],
[
1.4574944096395774,
3.5225529312620014,
4.979406480409123
]
] |
[
[
3.5502937641925714,
0,
-1.0391867653809617
],
[
-0.3041745856273049,
3.537239549873074,
-1.0391867655430331
],
[
0,
0,
6.58423269
]
] |
[
20,
62,
13,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.57786
| 3.4333
| 0.011
| 107
| 107
|
[
"Al",
"Ca",
"O",
"Sm"
] |
mp-984355
|
mp-984355
|
CeErMg2
|
# generated using pymatgen
data_CeErMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35518694
_cell_length_b 5.35518694
_cell_length_c 5.35518694
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeErMg2
_chemical_formula_sum 'Ce1 Er1 Mg2'
_cell_volume 108.59477001
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Er Er1 1 0.50000000 0.50000000 0.50000000 1
Mg Mg2 1 0.75000000 0.75000000 0.75000000 1
Mg Mg3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_CeErMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57337800
_cell_length_b 7.57337800
_cell_length_c 7.57337800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeErMg2
_chemical_formula_sum 'Ce4 Er4 Mg8'
_cell_volume 434.37907997
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.00000000 0.50000000 0.50000000 1.0
Ce Ce2 1 0.50000000 0.00000000 0.50000000 1.0
Ce Ce3 1 0.50000000 0.50000000 0.00000000 1.0
Er Er4 1 0.00000000 0.50000000 0.00000000 1.0
Er Er5 1 0.00000000 0.00000000 0.50000000 1.0
Er Er6 1 0.50000000 0.50000000 0.50000000 1.0
Er Er7 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg8 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg9 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg10 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg11 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg12 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg13 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg14 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
3.0918186213697685,
2.1862459133694037,
5.355186939999999
],
[
1.5459093106848834,
1.093122956684701,
2.677593469999999
],
[
4.637727932054652,
3.2793688700541064,
8.032780409999999
]
] |
[
[
4.637727932054652,
0,
2.67759347
],
[
1.5459093106848838,
4.37249182673881,
2.6775934699999997
],
[
0,
0,
5.3551869399999985
]
] |
[
58,
68,
12,
12
] |
[
1,
1,
1
] | -0.007602
| 0
| 0.036991
| 225
| 225
|
[
"Ce",
"Er",
"Mg"
] |
mp-1071839
|
mp-1071839
|
UCu4Au
|
# generated using pymatgen
data_UCu4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05348286
_cell_length_b 5.05348286
_cell_length_c 5.05348286
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UCu4Au
_chemical_formula_sum 'U1 Cu4 Au1'
_cell_volume 91.25515218
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.62393100 0.62393100 0.12820600 1
Cu Cu2 1 0.62393100 0.12820600 0.62393100 1
Cu Cu3 1 0.12820600 0.62393100 0.62393100 1
Cu Cu4 1 0.62393100 0.62393100 0.62393100 1
Au Au5 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_UCu4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14670400
_cell_length_b 7.14670400
_cell_length_c 7.14670400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UCu4Au
_chemical_formula_sum 'U4 Cu16 Au4'
_cell_volume 365.02060838
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1.0
U U1 1 0.00000000 0.50000000 0.50000000 1.0
U U2 1 0.50000000 0.00000000 0.50000000 1.0
U U3 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu4 1 0.62393133 0.12393133 0.87606867 1.0
Cu Cu5 1 0.87606867 0.87606867 0.37606867 1.0
Cu Cu6 1 0.87606867 0.12393133 0.62393133 1.0
Cu Cu7 1 0.62393133 0.87606867 0.12393133 1.0
Cu Cu8 1 0.62393133 0.62393133 0.37606867 1.0
Cu Cu9 1 0.87606867 0.37606867 0.87606867 1.0
Cu Cu10 1 0.87606867 0.62393133 0.12393133 1.0
Cu Cu11 1 0.62393133 0.37606867 0.62393133 1.0
Cu Cu12 1 0.12393133 0.12393133 0.37606867 1.0
Cu Cu13 1 0.37606867 0.87606867 0.87606867 1.0
Cu Cu14 1 0.37606867 0.12393133 0.12393133 1.0
Cu Cu15 1 0.12393133 0.87606867 0.62393133 1.0
Cu Cu16 1 0.12393133 0.62393133 0.87606867 1.0
Cu Cu17 1 0.37606867 0.37606867 0.37606867 1.0
Cu Cu18 1 0.37606867 0.62393133 0.62393133 1.0
Cu Cu19 1 0.12393133 0.37606867 0.12393133 1.0
Au Au20 1 0.75000000 0.25000000 0.25000000 1.0
Au Au21 1 0.75000000 0.75000000 0.75000000 1.0
Au Au22 1 0.25000000 0.25000000 0.75000000 1.0
Au Au23 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.9176267719364697,
3.5971541007108523,
5.053482860000001
],
[
2.1944557830063784,
1.5517176597914528,
3.8009139646132515
],
[
2.1944557830063784,
1.5517176597914524,
6.306051755386751
],
[
4.363968749796654,
1.5517176597914528,
5.053482860000001
],
[
4.37644453434924,
3.0946136077251496,
7.58022429
]
] |
[
[
4.37644453434924,
0,
2.5267414300000004
],
[
1.45881484478308,
4.126151476966866,
2.5267414300000004
],
[
0,
0,
5.05348286
]
] |
[
92,
29,
29,
29,
29,
79
] |
[
1,
1,
1
] | -0.036801
| 0
| 0.026605
| 216
| 216
|
[
"Au",
"Cu",
"U"
] |
mp-19933
|
mp-19933
|
PuSb
|
# generated using pymatgen
data_PuSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53949500
_cell_length_b 3.53949500
_cell_length_c 4.24238500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuSb
_chemical_formula_sum 'Pu1 Sb1'
_cell_volume 53.14870472
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.00000000 0.00000000 0.00000000 1
Sb Sb1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_PuSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53949500
_cell_length_b 3.53949500
_cell_length_c 4.24238500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuSb
_chemical_formula_sum 'Pu1 Sb1'
_cell_volume 53.14870472
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb1 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.7697475,
1.7697475,
2.1211925
]
] |
[
[
3.539495,
0,
2.1673156111740305e-16
],
[
-2.1673156111740305e-16,
3.539495,
2.1673156111740305e-16
],
[
0,
0,
4.242385
]
] |
[
94,
51
] |
[
1,
1,
1
] | -0.71087
| 0
| 0.0265
| 123
| 123
|
[
"Pu",
"Sb"
] |
mp-35220
|
mp-35220
|
PHN2
|
# generated using pymatgen
data_PHN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90313996
_cell_length_b 4.90313996
_cell_length_c 4.90313996
_cell_angle_alpha 121.71820214
_cell_angle_beta 121.17421360
_cell_angle_gamma 87.51350464
_symmetry_Int_Tables_number 1
_chemical_formula_structural PHN2
_chemical_formula_sum 'P2 H2 N4'
_cell_volume 81.44267925
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 1 0.86464600 0.61464600 0.25000000 1
P P1 1 0.63535400 0.88535400 0.75000000 1
H H2 1 0.25000000 0.10598400 0.85598400 1
H H3 1 0.75000000 0.39401600 0.64401600 1
N N4 1 0.60863800 0.75000000 0.35863800 1
N N5 1 0.25000000 0.89091900 0.64091900 1
N N6 1 0.89136200 0.25000000 0.14136200 1
N N7 1 0.75000000 0.60908100 0.85908100 1
|
# generated using pymatgen
data_PHN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77525600
_cell_length_b 4.81586200
_cell_length_c 7.08290400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PHN2
_chemical_formula_sum 'P4 H4 N8'
_cell_volume 162.88535881
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 1 0.00000000 0.75000000 0.38535400 1.0
P P1 1 0.00000000 0.25000000 0.11464600 1.0
P P2 1 0.50000000 0.25000000 0.88535400 1.0
P P3 1 0.50000000 0.75000000 0.61464600 1.0
H H4 1 0.35598400 0.50000000 0.25000000 1.0
H H5 1 0.64401600 0.00000000 0.25000000 1.0
H H6 1 0.85598400 0.00000000 0.75000000 1.0
H H7 1 0.14401600 0.50000000 0.75000000 1.0
N N8 1 0.75000000 0.39136200 0.00000000 1.0
N N9 1 0.14091900 0.50000000 0.25000000 1.0
N N10 1 0.25000000 0.10863800 0.00000000 1.0
N N11 1 0.85908100 0.00000000 0.25000000 1.0
N N12 1 0.25000000 0.89136200 0.50000000 1.0
N N13 1 0.64091900 0.00000000 0.75000000 1.0
N N14 1 0.75000000 0.60863800 0.50000000 1.0
N N15 1 0.35908100 0.50000000 0.75000000 1.0
|
[
[
1.4287681818183509,
0.539047029669611,
2.562683294561027
],
[
-0.002650836163513669,
1.452201953255205,
-0.004754623047388497
],
[
1.5385101641779464,
2.9868734743872243,
-0.7313588054870436
],
[
3.399138141953366,
0.9956244914624076,
-0.21860069197985066
],
[
2.612073409245143,
1.5585983689108434,
-2.6696133827025363
],
[
0.6415112060347151,
2.9868734743872243,
-0.2312565988800852
],
[
0.8994575512313343,
0.43265061401397237,
-0.8382747862779968
],
[
0.12530987045331624,
0.9956244914624076,
1.606650862401536
]
] |
[
[
4.170827229643282,
0,
-2.325353760988346
],
[
-1.31859253833361,
3.9824979658496322,
-2.3650688159843756
],
[
0,
0,
4.90313996
]
] |
[
15,
15,
1,
1,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.55037
| 4.8474
| 0.001931
| 24
| 24
|
[
"H",
"N",
"P"
] |
mp-865984
|
mp-865984
|
BaTlHg2
|
# generated using pymatgen
data_BaTlHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64590824
_cell_length_b 5.64590824
_cell_length_c 5.64590824
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTlHg2
_chemical_formula_sum 'Ba1 Tl1 Hg2'
_cell_volume 127.25839686
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Tl Tl1 1 0.50000000 0.50000000 0.50000000 1
Hg Hg2 1 0.75000000 0.75000000 0.75000000 1
Hg Hg3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_BaTlHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98452000
_cell_length_b 7.98452000
_cell_length_c 7.98452000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTlHg2
_chemical_formula_sum 'Ba4 Tl4 Hg8'
_cell_volume 509.03358836
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba1 1 0.00000000 0.50000000 0.50000000 1.0
Ba Ba2 1 0.50000000 0.00000000 0.50000000 1.0
Ba Ba3 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl4 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl5 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl6 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl7 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.25000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
3.259666642183926,
2.3049323870958376,
5.64590824
],
[
1.6298333210919633,
1.1524661935479192,
2.82295412
],
[
4.889499963275889,
3.4573985806437566,
8.468862360000001
]
] |
[
[
4.889499963275889,
0,
2.8229541200000003
],
[
1.629833321091963,
4.609864774191675,
2.8229541200000003
],
[
0,
0,
5.64590824
]
] |
[
56,
81,
80,
80
] |
[
1,
1,
1
] | -0.403217
| 0
| 0
| 225
| 225
|
[
"Ba",
"Tl",
"Hg"
] |
mp-559931
|
mp-559931
|
VF3
|
# generated using pymatgen
data_VF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49786590
_cell_length_b 5.49786590
_cell_length_c 5.49786624
_cell_angle_alpha 57.54017061
_cell_angle_beta 57.54017061
_cell_angle_gamma 57.54016328
_symmetry_Int_Tables_number 1
_chemical_formula_structural VF3
_chemical_formula_sum 'V2 F6'
_cell_volume 110.86139307
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.50000000 0.50000000 0.50000000 1
V V1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.75000000 0.15174100 0.34825900 1
F F3 1 0.34825900 0.75000000 0.15174100 1
F F4 1 0.84825900 0.65174100 0.25000000 1
F F5 1 0.65174100 0.25000000 0.84825900 1
F F6 1 0.25000000 0.84825900 0.65174100 1
F F7 1 0.15174100 0.34825900 0.75000000 1
|
# generated using pymatgen
data_VF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29220239
_cell_length_b 5.29220239
_cell_length_c 13.71191285
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VF3
_chemical_formula_sum 'V6 F18'
_cell_volume 332.58416244
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.66666667 0.33333333 0.33333333 1.0
V V1 1 1.00000000 0.00000000 0.50000000 1.0
V V2 1 0.33333333 0.66666667 0.66666667 1.0
V V3 1 0.66666667 0.33333333 0.83333333 1.0
V V4 1 0.00000000 1.00000000 0.00000000 1.0
V V5 1 0.33333333 0.66666667 0.16666667 1.0
F F6 1 0.00000000 0.40174100 0.25000000 1.0
F F7 1 0.59825900 0.59825900 0.25000000 1.0
F F8 1 0.93159233 0.66666667 0.41666667 1.0
F F9 1 0.73507433 0.06840767 0.41666667 1.0
F F10 1 0.33333333 0.26492567 0.41666667 1.0
F F11 1 0.40174100 0.00000000 0.25000000 1.0
F F12 1 0.66666667 0.73507433 0.58333333 1.0
F F13 1 0.26492567 0.93159233 0.58333333 1.0
F F14 1 0.59825900 0.00000000 0.75000000 1.0
F F15 1 0.40174100 0.40174100 0.75000000 1.0
F F16 1 0.00000000 0.59825900 0.75000000 1.0
F F17 1 0.06840767 0.33333333 0.58333333 1.0
F F18 1 0.33333333 0.06840767 0.91666667 1.0
F F19 1 0.93159233 0.26492567 0.91666667 1.0
F F20 1 0.26492567 0.33333333 0.08333333 1.0
F F21 1 0.06840767 0.73507433 0.08333333 1.0
F F22 1 0.66666667 0.93159233 0.08333333 1.0
F F23 1 0.73507433 0.66666667 0.91666667 1.0
|
[
[
3.129553165786236,
2.173396689433055,
5.2960498322530345
],
[
0,
0,
0
],
[
1.9190523085311435,
3.2600950341495825,
6.420239251223764
],
[
4.043435680288931,
1.5138099153305327,
6.920793533282305
],
[
4.397711405926956,
3.6872066047635874,
5.195141628379551
],
[
2.215670651283541,
2.8329834635355775,
3.671306131223763
],
[
4.340054023041328,
1.0866983447165277,
4.171860413282305
],
[
1.8613949256455151,
0.6595867741025222,
5.396958036126517
]
] |
[
[
4.6389230085100435,
0,
2.5471167122530343
],
[
1.6201833230624283,
4.34679337886611,
2.547116712253034
],
[
0,
0,
5.49786624
]
] |
[
23,
23,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.222054
| 1.6357
| 0
| 167
| 167
|
[
"V",
"F"
] |
mp-1018720
|
mp-1018720
|
HfVSi
|
# generated using pymatgen
data_HfVSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65997800
_cell_length_b 3.65997800
_cell_length_c 7.18051800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfVSi
_chemical_formula_sum 'Hf2 V2 Si2'
_cell_volume 96.18619057
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.50000000 0.36071500 1
Hf Hf1 1 0.50000000 0.00000000 0.63928500 1
V V2 1 0.00000000 0.00000000 0.00000000 1
V V3 1 0.50000000 0.50000000 0.00000000 1
Si Si4 1 0.00000000 0.50000000 0.75277700 1
Si Si5 1 0.50000000 0.00000000 0.24722300 1
|
# generated using pymatgen
data_HfVSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65997800
_cell_length_b 3.65997800
_cell_length_c 7.18051800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfVSi
_chemical_formula_sum 'Hf2 V2 Si2'
_cell_volume 96.18619057
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.50000000 0.36071500 1.0
Hf Hf1 1 0.50000000 0.00000000 0.63928500 1.0
V V2 1 0.00000000 0.00000000 0.00000000 1.0
V V3 1 0.50000000 0.50000000 0.00000000 1.0
Si Si4 1 0.00000000 0.50000000 0.75277700 1.0
Si Si5 1 0.50000000 0.00000000 0.24722300 1.0
|
[
[
-1.120545085662433e-16,
1.829989,
2.5901205503700004
],
[
1.829989,
0,
4.59039744963
],
[
0,
0,
0
],
[
1.8299889999999999,
1.829989,
2.241090171324866e-16
],
[
-1.120545085662433e-16,
1.829989,
5.405328798486001
],
[
1.829989,
0,
1.775189201514
]
] |
[
[
3.659978,
0,
2.241090171324866e-16
],
[
-2.241090171324866e-16,
3.659978,
2.241090171324866e-16
],
[
0,
0,
7.180518
]
] |
[
72,
72,
23,
23,
14,
14
] |
[
1,
1,
1
] | -0.705237
| 0
| 0
| 129
| 129
|
[
"Hf",
"V",
"Si"
] |
mp-10780
|
mp-10780
|
RbSmSe2
|
# generated using pymatgen
data_RbSmSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39841561
_cell_length_b 8.39841561
_cell_length_c 8.39841504
_cell_angle_alpha 29.88377158
_cell_angle_beta 29.88377158
_cell_angle_gamma 29.88377626
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSmSe2
_chemical_formula_sum 'Rb1 Sm1 Se2'
_cell_volume 130.23425351
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1
Sm Sm1 1 0.50000000 0.50000000 0.50000000 1
Se Se2 1 0.23297400 0.23297400 0.23297400 1
Se Se3 1 0.76702600 0.76702600 0.76702600 1
|
# generated using pymatgen
data_RbSmSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33088159
_cell_length_b 4.33088159
_cell_length_c 24.05266787
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbSmSe2
_chemical_formula_sum 'Rb3 Sm3 Se6'
_cell_volume 390.70278452
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1.0
Rb Rb1 1 0.66666667 0.33333333 0.33333333 1.0
Rb Rb2 1 0.33333333 0.66666667 0.66666667 1.0
Sm Sm3 1 0.33333333 0.66666667 0.16666667 1.0
Sm Sm4 1 1.00000000 1.00000000 0.50000000 1.0
Sm Sm5 1 0.66666667 0.33333333 0.83333333 1.0
Se Se6 1 0.00000000 0.00000000 0.23297400 1.0
Se Se7 1 0.66666667 0.33333333 0.10035933 1.0
Se Se8 1 0.66666667 0.33333333 0.56630733 1.0
Se Se9 1 0.33333333 0.66666667 0.43369267 1.0
Se Se10 1 0.33333333 0.66666667 0.89964067 1.0
Se Se11 1 0.00000000 0.00000000 0.76702600 1.0
|
[
[
0,
0,
0
],
[
3.063833970853931,
1.852934389429496,
5.315877879906534
],
[
1.4275873110514474,
0.8633710728858951,
3.0488883242708504
],
[
4.700080630656414,
2.842497705973098,
7.582867435542219
]
] |
[
[
4.184444906104295,
0,
1.1166703599065344
],
[
1.943223035603567,
3.705868778858993,
1.1166703599065346
],
[
0,
0,
8.39841504
]
] |
[
37,
62,
34,
34
] |
[
1,
1,
1
] | -1.964415
| 1.9753
| 0
| 166
| 166
|
[
"Rb",
"Se",
"Sm"
] |
mp-33560
|
mp-33560
|
Ca(CeS2)2
|
# generated using pymatgen
data_Ca(CeS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41282297
_cell_length_b 7.41282297
_cell_length_c 7.41282297
_cell_angle_alpha 109.73848929
_cell_angle_beta 109.73848929
_cell_angle_gamma 108.93799560
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(CeS2)2
_chemical_formula_sum 'Ca2 Ce4 S8'
_cell_volume 313.54567432
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.00000000 1
Ca Ca1 1 0.25000000 0.75000000 0.50000000 1
Ce Ce2 1 0.00319600 0.62500000 0.87819600 1
Ce Ce3 1 0.87500000 0.99680400 0.62180400 1
Ce Ce4 1 0.74680400 0.12500000 0.12180400 1
Ce Ce5 1 0.37500000 0.25319600 0.37819600 1
S S6 1 0.12217100 0.37446200 0.10411600 1
S S7 1 0.12446200 0.37217100 0.60411600 1
S S8 1 0.98194500 0.87782900 0.25229100 1
S S9 1 0.76805500 0.52034600 0.39588400 1
S S10 1 0.47965400 0.87553800 0.24770900 1
S S11 1 0.62782900 0.23194500 0.75229100 1
S S12 1 0.62553800 0.72965400 0.74770900 1
S S13 1 0.27034600 0.01805500 0.89588400 1
|
# generated using pymatgen
data_Ca(CeS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.53133400
_cell_length_b 8.53133400
_cell_length_c 8.61582600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(CeS2)2
_chemical_formula_sum 'Ca4 Ce8 S16'
_cell_volume 627.09134962
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.75000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.00000000 0.25000000 1.0
Ca Ca3 1 0.50000000 0.50000000 0.00000000 1.0
Ce Ce4 1 0.25000000 0.62819600 0.37500000 1.0
Ce Ce5 1 0.62819600 0.75000000 0.62500000 1.0
Ce Ce6 1 0.25000000 0.87180400 0.87500000 1.0
Ce Ce7 1 0.87180400 0.75000000 0.12500000 1.0
Ce Ce8 1 0.75000000 0.12819600 0.87500000 1.0
Ce Ce9 1 0.12819600 0.25000000 0.12500000 1.0
Ce Ce10 1 0.75000000 0.37180400 0.37500000 1.0
Ce Ce11 1 0.37180400 0.25000000 0.62500000 1.0
S S12 1 0.82179650 0.42591250 0.05374150 1.0
S S13 1 0.57408750 0.67820350 0.30374150 1.0
S S14 1 0.92591250 0.67820350 0.44625850 1.0
S S15 1 0.92591250 0.82179650 0.80374150 1.0
S S16 1 0.67820350 0.42591250 0.69625850 1.0
S S17 1 0.82179650 0.07408750 0.19625850 1.0
S S18 1 0.57408750 0.82179650 0.94625850 1.0
S S19 1 0.67820350 0.07408750 0.55374150 1.0
S S20 1 0.32179650 0.92591250 0.55374150 1.0
S S21 1 0.07408750 0.17820350 0.80374150 1.0
S S22 1 0.42591250 0.17820350 0.94625850 1.0
S S23 1 0.42591250 0.32179650 0.30374150 1.0
S S24 1 0.17820350 0.92591250 0.19625850 1.0
S S25 1 0.32179650 0.57408750 0.69625850 1.0
S S26 1 0.07408750 0.32179650 0.44625850 1.0
S S27 1 0.17820350 0.57408750 0.05374150 1.0
|
[
[
5.215765996714389,
3.031107885271165,
3.3778047026089553e-10
],
[
2.607882998357194,
1.5155539426355826,
3.70641148516889
],
[
-1.7811429485281491,
4.5272869863040945,
-1.174990909504378
],
[
1.317646010877838,
2.273330913953374,
0.027905449155740347
],
[
6.116154803254344,
0.01937484160265338,
2.426748473055401
],
[
1.2558575598719661,
5.304438799224539,
3.727367240821768
],
[
5.298394954602617,
1.638895784703037,
-2.7594170644073346
],
[
0.056320761238015785,
4.6561151336438895,
1.018350073602757
],
[
3.013190037256975,
3.7921463286735073,
2.0319803752410017
],
[
3.7766013412732518,
0.7545154992332389,
0.9469944204941132
],
[
3.03708867705392,
3.8060348650038205,
-1.6744311097574505
],
[
0.03850464591080957,
2.9077660432037113,
4.71611686918911
],
[
-1.6991049982686366,
5.952762464805189,
3.513220510617144
],
[
0.29603543188504267,
0.7406269629029273,
2.221246432077718
]
] |
[
[
6.97727428069078,
0,
-2.5035151260887054
],
[
-3.5230165679527814,
6.0622157705423305,
-2.4057927171470292
],
[
0,
0,
7.41282297
]
] |
[
20,
20,
58,
58,
58,
58,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.31671
| 0
| 0.032173
| 122
| 122
|
[
"Ca",
"Ce",
"S"
] |
mp-27280
|
mp-27280
|
Na2MnCl4
|
# generated using pymatgen
data_Na2MnCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87850600
_cell_length_b 6.96657800
_cell_length_c 12.04935600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2MnCl4
_chemical_formula_sum 'Na4 Mn2 Cl8'
_cell_volume 325.57256977
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.08327200 0.68126900 1
Na Na1 1 0.50000000 0.91672800 0.31873100 1
Na Na2 1 0.50000000 0.41672800 0.18126900 1
Na Na3 1 0.50000000 0.58327200 0.81873100 1
Mn Mn4 1 0.00000000 0.50000000 0.50000000 1
Mn Mn5 1 0.00000000 0.00000000 0.00000000 1
Cl Cl6 1 0.50000000 0.73759600 0.54395600 1
Cl Cl7 1 0.50000000 0.26240400 0.45604400 1
Cl Cl8 1 0.00000000 0.12246000 0.19504200 1
Cl Cl9 1 0.00000000 0.87754000 0.80495800 1
Cl Cl10 1 0.00000000 0.62246000 0.30495800 1
Cl Cl11 1 0.00000000 0.37754000 0.69504200 1
Cl Cl12 1 0.50000000 0.23759600 0.95604400 1
Cl Cl13 1 0.50000000 0.76240400 0.04395600 1
|
# generated using pymatgen
data_Na2MnCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87850600
_cell_length_b 6.96657800
_cell_length_c 12.04935600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2MnCl4
_chemical_formula_sum 'Na4 Mn2 Cl8'
_cell_volume 325.57256977
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.08327200 0.68126900 1.0
Na Na1 1 0.50000000 0.91672800 0.31873100 1.0
Na Na2 1 0.50000000 0.41672800 0.18126900 1.0
Na Na3 1 0.50000000 0.58327200 0.81873100 1.0
Mn Mn4 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn5 1 0.00000000 0.00000000 0.00000000 1.0
Cl Cl6 1 0.50000000 0.73759600 0.54395600 1.0
Cl Cl7 1 0.50000000 0.26240400 0.45604400 1.0
Cl Cl8 1 0.00000000 0.12246000 0.19504200 1.0
Cl Cl9 1 0.00000000 0.87754000 0.80495800 1.0
Cl Cl10 1 0.00000000 0.62246000 0.30495800 1.0
Cl Cl11 1 0.00000000 0.37754000 0.69504200 1.0
Cl Cl12 1 0.50000000 0.23759600 0.95604400 1.0
Cl Cl13 1 0.50000000 0.76240400 0.04395600 1.0
|
[
[
1.939253,
0.580120883216,
8.208852712764
],
[
1.9392529999999994,
6.386457116784,
3.8405032872360003
],
[
1.9392529999999997,
2.9031681167839998,
2.1841747127640003
],
[
1.9392529999999997,
4.063409883216,
9.865181287236
],
[
-2.1328993621775925e-16,
3.483289,
6.024678
],
[
0,
0,
0
],
[
1.9392529999999997,
5.138520066488001,
6.554319492336
],
[
1.9392529999999997,
1.8280579335120002,
5.495036507664
],
[
-5.2238971178453594e-17,
0.85312714188,
2.3501304929519997
],
[
-3.743409012570649e-16,
6.11345085812,
9.699225507048
],
[
-2.6552890739621287e-16,
4.33641614188,
3.674547507048
],
[
-1.6105096503930566e-16,
2.63016185812,
8.374808492952
],
[
1.939253,
1.6552310664880001,
11.519714507664
],
[
1.9392529999999997,
5.311346933512,
0.5296414923360004
]
] |
[
[
3.878506,
0,
2.374899979186902e-16
],
[
-4.265798724355185e-16,
6.966578,
4.265798724355185e-16
],
[
0,
0,
12.049356
]
] |
[
11,
11,
11,
11,
25,
25,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.841906
| 2.0979
| 0.01101
| 55
| 55
|
[
"Cl",
"Mn",
"Na"
] |
mp-1223944
|
mp-1223944
|
HoAlFe
|
# generated using pymatgen
data_HoAlFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40859514
_cell_length_b 5.40844434
_cell_length_c 8.56881500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 59.73708629
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAlFe
_chemical_formula_sum 'Ho4 Al4 Fe4'
_cell_volume 216.49683712
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.33297200 0.33296700 0.56468300 1
Ho Ho1 1 0.66285300 0.66283900 0.44903400 1
Ho Ho2 1 0.66285300 0.66283900 0.05096600 1
Ho Ho3 1 0.33297200 0.33296700 0.93531700 1
Al Al4 1 0.83621900 0.83622000 0.75000000 1
Al Al5 1 0.16257100 0.67413400 0.25000000 1
Al Al6 1 0.67411600 0.16259700 0.25000000 1
Al Al7 1 0.16387900 0.16389800 0.25000000 1
Fe Fe8 1 0.00690000 0.00692900 0.51252800 1
Fe Fe9 1 0.00690000 0.00692900 0.98747200 1
Fe Fe10 1 0.83209600 0.32561500 0.75000000 1
Fe Fe11 1 0.32567000 0.83206600 0.75000000 1
|
# generated using pymatgen
data_HoAlFe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38701240
_cell_length_b 9.38021538
_cell_length_c 8.56881500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoAlFe
_chemical_formula_sum 'Ho8 Al8 Fe8'
_cell_volume 432.99367442
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.66702800 0.18531700 1.0
Ho Ho1 1 0.50000000 0.83715150 0.30096600 1.0
Ho Ho2 1 0.50000000 0.83715150 0.69903400 1.0
Ho Ho3 1 0.00000000 0.66702800 0.81468300 1.0
Ho Ho4 1 0.50000000 0.16702800 0.18531700 1.0
Ho Ho5 1 0.00000000 0.33715150 0.30096600 1.0
Ho Ho6 1 0.00000000 0.33715150 0.69903400 1.0
Ho Ho7 1 0.50000000 0.16702800 0.81468300 1.0
Al Al8 1 0.50000000 0.66377800 0.00000000 1.0
Al Al9 1 0.74421600 0.58164500 0.50000000 1.0
Al Al10 1 0.25578400 0.58164500 0.50000000 1.0
Al Al11 1 0.00000000 0.83610900 0.50000000 1.0
Al Al12 1 0.00000000 0.16377800 0.00000000 1.0
Al Al13 1 0.24421600 0.08164500 0.50000000 1.0
Al Al14 1 0.75578400 0.08164500 0.50000000 1.0
Al Al15 1 0.50000000 0.33610900 0.50000000 1.0
Fe Fe16 1 0.00000000 0.99308300 0.23747200 1.0
Fe Fe17 1 0.00000000 0.99308300 0.76252800 1.0
Fe Fe18 1 0.75323800 0.92114200 0.00000000 1.0
Fe Fe19 1 0.24676200 0.92114200 0.00000000 1.0
Fe Fe20 1 0.50000000 0.49308300 0.23747200 1.0
Fe Fe21 1 0.50000000 0.49308300 0.76252800 1.0
Fe Fe22 1 0.25323800 0.42114200 0.00000000 1.0
Fe Fe23 1 0.74676200 0.42114200 0.00000000 1.0
|
[
[
0.00011429206777557975,
3.1233256234818696,
4.838664160645001
],
[
2.6935932173864936,
1.5275305530432306,
3.847689274710001
],
[
2.6935932173864936,
1.5275305530432306,
0.4367182252900003
],
[
0.00011429206777557975,
3.1233256234818696,
8.014558339355
],
[
2.693605313003809,
3.153811323452335,
6.426611250000002
],
[
-1.3777714322347117,
3.9242365528905765,
2.1422037500000006
],
[
1.3779062768953318,
3.9242740737520783,
2.1422037500000006
],
[
-0.0000015505045653677626,
1.5373094275722199,
2.14220375
],
[
-0.00007601794064288842,
0.06485949921408833,
4.39175761432
],
[
-0.00007601794064288842,
0.06485949921408833,
8.461464885680002
],
[
4.057739788228437,
0.7396815735449467,
6.4266112500000006
],
[
1.3295493148438209,
0.7397988262371415,
6.4266112500000006
]
] |
[
[
5.387012395719651,
0,
3.298593743692593e-16
],
[
-2.6933547957992974,
4.690107687763999,
3.3117170246738095e-16
],
[
0,
0,
8.568815
]
] |
[
67,
67,
67,
67,
13,
13,
13,
13,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.301141
| 0
| 0.008012
| 38
| 38
|
[
"Al",
"Fe",
"Ho"
] |
mp-11265
|
mp-11265
|
BaCaSn
|
# generated using pymatgen
data_BaCaSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32522400
_cell_length_b 8.91054200
_cell_length_c 9.77541900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCaSn
_chemical_formula_sum 'Ba4 Ca4 Sn4'
_cell_volume 463.84981070
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.02143100 0.18139000 1
Ba Ba1 1 0.75000000 0.97856900 0.81861000 1
Ba Ba2 1 0.25000000 0.52143100 0.31861000 1
Ba Ba3 1 0.75000000 0.47856900 0.68139000 1
Ca Ca4 1 0.75000000 0.85583700 0.42865700 1
Ca Ca5 1 0.25000000 0.64416300 0.92865700 1
Ca Ca6 1 0.75000000 0.35583700 0.07134300 1
Ca Ca7 1 0.25000000 0.14416300 0.57134300 1
Sn Sn8 1 0.25000000 0.27489400 0.89157100 1
Sn Sn9 1 0.75000000 0.22510600 0.39157100 1
Sn Sn10 1 0.25000000 0.77489400 0.60842900 1
Sn Sn11 1 0.75000000 0.72510600 0.10842900 1
|
# generated using pymatgen
data_BaCaSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32522400
_cell_length_b 8.91054200
_cell_length_c 9.77541900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCaSn
_chemical_formula_sum 'Ba4 Ca4 Sn4'
_cell_volume 463.84981070
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.02143100 0.81861000 1.0
Ba Ba1 1 0.75000000 0.97856900 0.18139000 1.0
Ba Ba2 1 0.25000000 0.52143100 0.68139000 1.0
Ba Ba3 1 0.75000000 0.47856900 0.31861000 1.0
Ca Ca4 1 0.75000000 0.85583700 0.57134300 1.0
Ca Ca5 1 0.25000000 0.64416300 0.07134300 1.0
Ca Ca6 1 0.75000000 0.35583700 0.92865700 1.0
Ca Ca7 1 0.25000000 0.14416300 0.42865700 1.0
Sn Sn8 1 0.25000000 0.27489400 0.10842900 1.0
Sn Sn9 1 0.75000000 0.22510600 0.60842900 1.0
Sn Sn10 1 0.25000000 0.77489400 0.39157100 1.0
Sn Sn11 1 0.75000000 0.72510600 0.89157100 1.0
|
[
[
1.331306,
0.19096182560199998,
1.7731632524099998
],
[
3.993918,
8.719580174398,
8.00225574759
],
[
1.3313059999999999,
4.646232825602,
3.1145462475900003
],
[
3.993918,
4.264309174398,
6.66087275241
],
[
3.993918,
7.625971533653999,
4.190301782283001
],
[
1.3313059999999997,
5.739841466346,
9.078011282282999
],
[
3.9939180000000003,
3.170700533654,
0.6974077177170004
],
[
1.331306,
1.284570466346,
5.585117217717
],
[
1.3313059999999999,
2.449454532548,
8.715480093248999
],
[
3.9939180000000003,
2.005816467452,
3.8277705932490003
],
[
1.3313059999999997,
6.9047255325479995,
5.947648406751
],
[
3.993918,
6.461087467452,
1.0599389067510006
]
] |
[
[
5.325224,
0,
3.2607592631713326e-16
],
[
-5.456133369484027e-16,
8.910542,
5.456133369484027e-16
],
[
0,
0,
9.775419
]
] |
[
56,
56,
56,
56,
20,
20,
20,
20,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.676118
| 0.244
| 0
| 62
| 62
|
[
"Ba",
"Ca",
"Sn"
] |
mp-685607
|
mp-685607
|
CsTaSe3
|
# generated using pymatgen
data_CsTaSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18906800
_cell_length_b 7.76013300
_cell_length_c 13.44037100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTaSe3
_chemical_formula_sum 'Cs4 Ta4 Se12'
_cell_volume 645.51401509
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75177700 0.25000000 0.91649500 1
Cs Cs1 1 0.24822300 0.75000000 0.08350500 1
Cs Cs2 1 0.74822300 0.75000000 0.41649500 1
Cs Cs3 1 0.25177700 0.25000000 0.58350500 1
Ta Ta4 1 0.45929500 0.75000000 0.75229700 1
Ta Ta5 1 0.04070500 0.25000000 0.25229700 1
Ta Ta6 1 0.54070500 0.25000000 0.24770300 1
Ta Ta7 1 0.95929500 0.75000000 0.74770300 1
Se Se8 1 0.25003900 0.98912400 0.82742200 1
Se Se9 1 0.25287800 0.25000000 0.09103500 1
Se Se10 1 0.24996100 0.48912400 0.32742200 1
Se Se11 1 0.74996100 0.48912400 0.17257800 1
Se Se12 1 0.25003900 0.51087600 0.82742200 1
Se Se13 1 0.24712200 0.75000000 0.59103500 1
Se Se14 1 0.74712200 0.75000000 0.90896500 1
Se Se15 1 0.75003900 0.98912400 0.67257800 1
Se Se16 1 0.24996100 0.01087600 0.32742200 1
Se Se17 1 0.74996100 0.01087600 0.17257800 1
Se Se18 1 0.75287800 0.25000000 0.40896500 1
Se Se19 1 0.75003900 0.51087600 0.67257800 1
|
# generated using pymatgen
data_CsTaSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18906800
_cell_length_b 7.76013300
_cell_length_c 13.44037100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTaSe3
_chemical_formula_sum 'Cs4 Ta4 Se12'
_cell_volume 645.51401509
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75177700 0.25000000 0.91649500 1.0
Cs Cs1 1 0.24822300 0.75000000 0.08350500 1.0
Cs Cs2 1 0.74822300 0.75000000 0.41649500 1.0
Cs Cs3 1 0.25177700 0.25000000 0.58350500 1.0
Ta Ta4 1 0.45929500 0.75000000 0.75229700 1.0
Ta Ta5 1 0.04070500 0.25000000 0.25229700 1.0
Ta Ta6 1 0.54070500 0.25000000 0.24770300 1.0
Ta Ta7 1 0.95929500 0.75000000 0.74770300 1.0
Se Se8 1 0.25003900 0.98912400 0.82742200 1.0
Se Se9 1 0.25287800 0.25000000 0.09103500 1.0
Se Se10 1 0.24996100 0.48912400 0.32742200 1.0
Se Se11 1 0.74996100 0.48912400 0.17257800 1.0
Se Se12 1 0.25003900 0.51087600 0.82742200 1.0
Se Se13 1 0.24712200 0.75000000 0.59103500 1.0
Se Se14 1 0.74712200 0.75000000 0.90896500 1.0
Se Se15 1 0.75003900 0.98912400 0.67257800 1.0
Se Se16 1 0.24996100 0.01087600 0.32742200 1.0
Se Se17 1 0.74996100 0.01087600 0.17257800 1.0
Se Se18 1 0.75287800 0.25000000 0.40896500 1.0
Se Se19 1 0.75003900 0.51087600 0.67257800 1.0
|
[
[
4.652798973836,
1.94003325,
12.318032819645
],
[
1.5362690261639995,
5.82009975,
1.1223381803550005
],
[
4.630803026164,
5.82009975,
5.597847319645001
],
[
1.5582649738359995,
1.94003325,
7.842523680355002
],
[
2.8426079870599996,
5.82009975,
10.111150782187002
],
[
0.2519260129399999,
1.94003325,
3.3909652821870004
],
[
3.3464600129399997,
1.94003325,
3.329220217813001
],
[
5.9371419870599995,
5.82009975,
10.049405717813002
],
[
1.5475083736519997,
7.675733793491999,
11.120858653562001
],
[
1.5650791377039996,
1.94003325,
1.2235441739850004
],
[
1.5470256263479996,
3.795667293492,
4.400673153562001
],
[
4.641559626348,
3.795667293492,
2.319512346438001
],
[
1.547508373652,
3.964465706508,
11.120858653562001
],
[
1.5294548622959996,
5.82009975,
7.9437296739850005
],
[
4.623988862296,
5.82009975,
12.216826826015001
],
[
4.642042373651999,
7.675733793491999,
9.039697846438001
],
[
1.5470256263479998,
0.084399206508,
4.400673153562
],
[
4.641559626348,
0.084399206508,
2.3195123464380005
],
[
4.659613137704,
1.94003325,
5.496641326015001
],
[
4.642042373652,
3.964465706508,
9.039697846438001
]
] |
[
[
6.189068,
0,
3.7897111579526554e-16
],
[
-4.751711019703874e-16,
7.760133,
4.751711019703874e-16
],
[
0,
0,
13.440371
]
] |
[
55,
55,
55,
55,
73,
73,
73,
73,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.26106
| 0.0872
| 0.00317
| 62
| 62
|
[
"Cs",
"Se",
"Ta"
] |
mp-1102860
|
mp-1102860
|
CaPdPb
|
# generated using pymatgen
data_CaPdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79228800
_cell_length_b 7.36131700
_cell_length_c 8.33398400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPdPb
_chemical_formula_sum 'Ca4 Pd4 Pb4'
_cell_volume 294.00254662
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.75000000 0.51910800 0.19514100 1
Ca Ca1 1 0.75000000 0.01910800 0.30485900 1
Ca Ca2 1 0.25000000 0.48089200 0.80485900 1
Ca Ca3 1 0.25000000 0.98089200 0.69514100 1
Pd Pd4 1 0.75000000 0.28273500 0.59633000 1
Pd Pd5 1 0.75000000 0.78273500 0.90367000 1
Pd Pd6 1 0.25000000 0.71726500 0.40367000 1
Pd Pd7 1 0.25000000 0.21726500 0.09633000 1
Pb Pb8 1 0.75000000 0.17803300 0.92066400 1
Pb Pb9 1 0.75000000 0.67803300 0.57933600 1
Pb Pb10 1 0.25000000 0.82196700 0.07933600 1
Pb Pb11 1 0.25000000 0.32196700 0.42066400 1
|
# generated using pymatgen
data_CaPdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79228800
_cell_length_b 7.36131700
_cell_length_c 8.33398400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPdPb
_chemical_formula_sum 'Ca4 Pd4 Pb4'
_cell_volume 294.00254662
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.75000000 0.51910800 0.80485900 1.0
Ca Ca1 1 0.75000000 0.01910800 0.69514100 1.0
Ca Ca2 1 0.25000000 0.48089200 0.19514100 1.0
Ca Ca3 1 0.25000000 0.98089200 0.30485900 1.0
Pd Pd4 1 0.75000000 0.28273500 0.40367000 1.0
Pd Pd5 1 0.75000000 0.78273500 0.09633000 1.0
Pd Pd6 1 0.25000000 0.71726500 0.59633000 1.0
Pd Pd7 1 0.25000000 0.21726500 0.90367000 1.0
Pb Pb8 1 0.75000000 0.17803300 0.07933600 1.0
Pb Pb9 1 0.75000000 0.67803300 0.42066400 1.0
Pb Pb10 1 0.25000000 0.82196700 0.92066400 1.0
Pb Pb11 1 0.25000000 0.32196700 0.57933600 1.0
|
[
[
3.594216,
3.821318545236,
1.6263019717440004
],
[
3.5942160000000003,
0.14066004523599998,
2.540690028256
],
[
1.1980719999999998,
3.5399984547639995,
6.7076820282559995
],
[
1.1980719999999996,
7.220656954763999,
5.793293971744
],
[
3.5942160000000003,
2.081301961995,
4.96980467872
],
[
3.594216,
5.761960461995,
7.5311713212799996
],
[
1.1980719999999998,
5.280015038005,
3.36417932128
],
[
1.198072,
1.599356538005,
0.8028126787200001
],
[
3.5942160000000003,
1.3105573494609999,
7.672799045376
],
[
3.594216,
4.991215849461,
4.828176954623999
],
[
1.1980719999999996,
6.050759650539,
0.6611849546240004
],
[
1.1980719999999998,
2.370101150539,
3.5058070453759997
]
] |
[
[
4.792288,
0,
2.9344300798961356e-16
],
[
-4.507506650779498e-16,
7.361317,
4.507506650779498e-16
],
[
0,
0,
8.333984
]
] |
[
20,
20,
20,
20,
46,
46,
46,
46,
82,
82,
82,
82
] |
[
1,
1,
1
] | -0.619682
| 0
| 0.002863
| 62
| 62
|
[
"Ca",
"Pb",
"Pd"
] |
mp-28945
|
mp-28945
|
Si2NiP3
|
# generated using pymatgen
data_Si2NiP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42586248
_cell_length_b 6.42586248
_cell_length_c 6.42586248
_cell_angle_alpha 148.23367625
_cell_angle_beta 131.01941532
_cell_angle_gamma 59.56789368
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si2NiP3
_chemical_formula_sum 'Si2 Ni1 P3'
_cell_volume 104.50314730
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.59236800 0.83479300 0.75757400 1
Si Si1 1 0.92278100 0.16520700 0.75757400 1
Ni Ni2 1 0.24764800 0.50000000 0.74764800 1
P P3 1 0.00382000 0.00000000 0.00382000 1
P P4 1 0.32629600 0.33790500 0.98839200 1
P P5 1 0.65048700 0.66209500 0.98839200 1
|
# generated using pymatgen
data_Si2NiP3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51721600
_cell_length_b 5.32754200
_cell_length_c 11.15407200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si2NiP3
_chemical_formula_sum 'Si4 Ni2 P6'
_cell_volume 209.00629481
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.00000000 0.24242550 0.16520650 1.0
Si Si1 1 0.50000000 0.74242550 0.33479350 1.0
Si Si2 1 0.50000000 0.74242550 0.66520650 1.0
Si Si3 1 0.00000000 0.24242550 0.83479350 1.0
Ni Ni4 1 0.50000000 0.75235200 0.00000000 1.0
Ni Ni5 1 0.00000000 0.25235200 0.50000000 1.0
P P6 1 0.00000000 0.99618000 0.00000000 1.0
P P7 1 0.50000000 0.51160850 0.16209550 1.0
P P8 1 0.00000000 0.01160850 0.33790450 1.0
P P9 1 0.50000000 0.49618000 0.50000000 1.0
P P10 1 0.00000000 0.01160850 0.66209550 1.0
P P11 1 0.50000000 0.51160850 0.83790450 1.0
|
[
[
0.3027256885489474,
1.9596231719890027,
1.0639197926856776
],
[
2.775526090113525,
0.37121752393781265,
3.3285766603682556
],
[
1.2186903756611867,
3.6168073475396194,
4.283022647992259
],
[
2.756936627130662,
4.788969981434247,
3.263244981009816
],
[
1.8164729092151497,
3.238720143319659,
-0.04197126951918297
],
[
0.9234770822589556,
1.6802257273996946,
3.2455111952212246
]
] |
[
[
3.3829349524067567,
0,
-0.9625796098150377
],
[
-0.6283988087254258,
4.807333997303948,
-2.2084742608515997
],
[
0,
0,
6.42586248
]
] |
[
14,
14,
28,
15,
15,
15
] |
[
1,
1,
1
] | -0.26707
| 0
| 0.001132
| 44
| 44
|
[
"Si",
"Ni",
"P"
] |
mp-3579
|
mp-3579
|
UGeSe
|
# generated using pymatgen
data_UGeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73575342
_cell_length_b 8.73575342
_cell_length_c 8.73575342
_cell_angle_alpha 153.80428191
_cell_angle_beta 153.80428191
_cell_angle_gamma 37.38413929
_symmetry_Int_Tables_number 1
_chemical_formula_structural UGeSe
_chemical_formula_sum 'U2 Ge2 Se2'
_cell_volume 129.71936307
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.86350400 0.86350400 0.00000000 1
U U1 1 0.13649600 0.13649600 0.00000000 1
Ge Ge2 1 0.50000000 0.00000000 0.50000000 1
Ge Ge3 1 0.00000000 0.50000000 0.50000000 1
Se Se4 1 0.31748300 0.31748300 0.00000000 1
Se Se5 1 0.68251700 0.68251700 0.00000000 1
|
# generated using pymatgen
data_UGeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95930400
_cell_length_b 3.95930400
_cell_length_c 16.54996601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UGeSe
_chemical_formula_sum 'U4 Ge4 Se4'
_cell_volume 259.43872660
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.50000000 0.50000000 0.63649600 1.0
U U1 1 0.00000000 0.00000000 0.86350400 1.0
U U2 1 0.00000000 0.00000000 0.13649600 1.0
U U3 1 0.50000000 0.50000000 0.36350400 1.0
Ge Ge4 1 0.50000000 0.00000000 0.00000000 1.0
Ge Ge5 1 0.00000000 0.50000000 0.00000000 1.0
Ge Ge6 1 0.00000000 0.50000000 0.50000000 1.0
Ge Ge7 1 0.50000000 0.00000000 0.50000000 1.0
Se Se8 1 0.00000000 0.00000000 0.68251700 1.0
Se Se9 1 0.50000000 0.50000000 0.81748300 1.0
Se Se10 1 0.50000000 0.50000000 0.18251700 1.0
Se Se11 1 0.00000000 0.00000000 0.31748300 1.0
|
[
[
3.1496672359349107,
3.3250480776009534,
4.801426572203217
],
[
0.4978749131864722,
0.5255977533401347,
2.139852183910868
],
[
1.9281502375598147,
3.8757761277743384e-17,
-0.44861866591710164
],
[
-0.10437916299912357,
1.9253229154705438,
-0.44861866602585626
],
[
1.1580326241295038,
1.2225145903446695,
4.977191206369228
],
[
2.4895095249918793,
2.628131240596418,
1.9640875497448569
]
] |
[
[
3.8563004751196295,
0,
-0.8972373318342035
],
[
-0.20875832599824715,
3.8506458309410876,
-0.8972373320517125
],
[
0,
0,
8.73575342
]
] |
[
92,
92,
32,
32,
34,
34
] |
[
1,
1,
1
] | -0.960273
| 0
| 0
| 139
| 139
|
[
"U",
"Ge",
"Se"
] |
mp-1112120
|
mp-1112120
|
Cs2RbScCl6
|
# generated using pymatgen
data_Cs2RbScCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98380690
_cell_length_b 7.98380690
_cell_length_c 7.98380690
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2RbScCl6
_chemical_formula_sum 'Cs2 Rb1 Sc1 Cl6'
_cell_volume 359.84467102
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1
Sc Sc3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.77822200 0.22177800 0.22177800 1
Cl Cl5 1 0.22177800 0.22177800 0.77822200 1
Cl Cl6 1 0.22177800 0.77822200 0.77822200 1
Cl Cl7 1 0.22177800 0.77822200 0.22177800 1
Cl Cl8 1 0.77822200 0.22177800 0.77822200 1
Cl Cl9 1 0.77822200 0.77822200 0.22177800 1
|
# generated using pymatgen
data_Cs2RbScCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.29080800
_cell_length_b 11.29080800
_cell_length_c 11.29080800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2RbScCl6
_chemical_formula_sum 'Cs8 Rb4 Sc4 Cl24'
_cell_volume 1439.37868308
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb8 1 0.00000000 0.50000000 0.00000000 1.0
Rb Rb9 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb10 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb11 1 0.50000000 0.00000000 0.00000000 1.0
Sc Sc12 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc13 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc14 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.22177800 0.00000000 1.0
Cl Cl17 1 0.72177800 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.77822200 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.72177800 1.0
Cl Cl20 1 0.00000000 0.50000000 0.27822200 1.0
Cl Cl21 1 0.77822200 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.72177800 0.50000000 1.0
Cl Cl23 1 0.72177800 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.27822200 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.22177800 1.0
Cl Cl26 1 0.00000000 0.00000000 0.77822200 1.0
Cl Cl27 1 0.77822200 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.22177800 0.50000000 1.0
Cl Cl29 1 0.22177800 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.77822200 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.22177800 1.0
Cl Cl32 1 0.50000000 0.50000000 0.77822200 1.0
Cl Cl33 1 0.27822200 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.72177800 0.00000000 1.0
Cl Cl35 1 0.22177800 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.27822200 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.72177800 1.0
Cl Cl38 1 0.50000000 0.00000000 0.27822200 1.0
Cl Cl39 1 0.27822200 0.50000000 0.00000000 1.0
|
[
[
2.304726531436495,
1.6296877591592944,
3.991903449999998
],
[
6.914179594309487,
4.889063277477889,
11.975710349999998
],
[
4.6094530628729915,
3.259375518318592,
7.983806899999999
],
[
0,
0,
0
],
[
3.3270018128143404,
5.073035469233863,
5.7625361766682
],
[
2.0445505627556924,
1.4457155674033215,
7.983806899999999
],
[
5.891904312931642,
1.44571556740332,
10.205077623331798
],
[
3.3270018128143404,
5.073035469233863,
10.205077623331798
],
[
5.891904312931642,
1.44571556740332,
5.7625361766682
],
[
7.17435556299029,
5.073035469233862,
7.9838068999999985
]
] |
[
[
6.914179594309488,
0,
3.991903449999999
],
[
2.304726531436494,
6.518751036637187,
3.99190345
],
[
0,
0,
7.9838068999999985
]
] |
[
55,
55,
37,
21,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.44135
| 4.088
| 0.00592
| 225
| 225
|
[
"Cl",
"Cs",
"Rb",
"Sc"
] |
mp-484
|
mp-484
|
Te3As2
|
# generated using pymatgen
data_Te3As2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77178496
_cell_length_b 7.77178496
_cell_length_c 10.14114142
_cell_angle_alpha 84.61162980
_cell_angle_beta 84.61162980
_cell_angle_gamma 30.35315823
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te3As2
_chemical_formula_sum 'Te6 As4'
_cell_volume 308.06089056
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.95766200 0.95766200 0.28785400 1
Te Te1 1 0.04233800 0.04233800 0.71214600 1
Te Te2 1 0.21791700 0.21791700 0.33559400 1
Te Te3 1 0.78208300 0.78208300 0.66440600 1
Te Te4 1 0.63020300 0.63020300 0.03067200 1
Te Te5 1 0.36979700 0.36979700 0.96932800 1
As As6 1 0.37463100 0.37463100 0.43950500 1
As As7 1 0.62536900 0.62536900 0.56049500 1
As As8 1 0.79474100 0.79474100 0.14089900 1
As As9 1 0.20525900 0.20525900 0.85910100 1
|
# generated using pymatgen
data_Te3As2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.00146599
_cell_length_b 4.06922400
_cell_length_c 10.14114142
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.58369616
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te3As2
_chemical_formula_sum 'Te12 As8'
_cell_volume 616.12178028
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.95766200 0.00000000 0.71214600 1.0
Te Te1 1 0.54233800 0.50000000 0.28785400 1.0
Te Te2 1 0.71791700 0.50000000 0.66440600 1.0
Te Te3 1 0.78208300 0.00000000 0.33559400 1.0
Te Te4 1 0.63020300 0.00000000 0.96932800 1.0
Te Te5 1 0.86979700 0.50000000 0.03067200 1.0
Te Te6 1 0.45766200 0.50000000 0.71214600 1.0
Te Te7 1 0.04233800 0.00000000 0.28785400 1.0
Te Te8 1 0.21791700 0.00000000 0.66440600 1.0
Te Te9 1 0.28208300 0.50000000 0.33559400 1.0
Te Te10 1 0.13020300 0.50000000 0.96932800 1.0
Te Te11 1 0.36979700 0.00000000 0.03067200 1.0
As As12 1 0.87463100 0.50000000 0.56049500 1.0
As As13 1 0.62536900 0.00000000 0.43950500 1.0
As As14 1 0.79474100 0.00000000 0.85910100 1.0
As As15 1 0.70525900 0.50000000 0.14089900 1.0
As As16 1 0.37463100 0.00000000 0.56049500 1.0
As As17 1 0.12536900 0.50000000 0.43950500 1.0
As As18 1 0.29474100 0.50000000 0.85910100 1.0
As As19 1 0.20525900 0.00000000 0.14089900 1.0
|
[
[
-1.4795518764937113e-16,
0.6321184464708621,
2.857369963900443
],
[
2.0346119990018336,
6.833024527581571,
6.553952399787996
],
[
2.034611999001834,
4.211579851099266,
2.9915671159804114
],
[
-7.254335315530279e-16,
3.253563122953168,
6.419755247708028
],
[
-1.6712089904679067e-15,
5.521174952751336,
-0.2287207054994527
],
[
2.034611999001835,
1.943968021301097,
9.640043069187891
],
[
2.034611999001835,
1.8717950190279589,
4.2740889892556515
],
[
-1.2768227306445329e-15,
5.593347955024475,
5.137233374432787
],
[
-6.997538034215587e-16,
3.064575563422057,
1.1292728255776707
],
[
2.034611999001834,
4.400567410630377,
8.282049538110767
]
] |
[
[
4.069223998003671,
0,
2.4916810720843953e-16
],
[
-2.034611999001837,
7.465142974052435,
-0.7298190563115614
],
[
0,
0,
10.14114142
]
] |
[
52,
52,
52,
52,
52,
52,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.014906
| 0.5811
| 0
| 12
| 12
|
[
"Te",
"As"
] |
mvc-15993
|
mvc-15993
|
Ca2Ni3O8
|
# generated using pymatgen
data_Ca2Ni3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20025906
_cell_length_b 6.20025906
_cell_length_c 4.93153396
_cell_angle_alpha 72.89553755
_cell_angle_beta 72.89553755
_cell_angle_gamma 56.03442915
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Ni3O8
_chemical_formula_sum 'Ca2 Ni3 O8'
_cell_volume 148.25316581
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.72173600 0.72173600 0.33735000 1
Ca Ca1 1 0.27826400 0.27826400 0.66265000 1
Ni Ni2 1 0.00000000 0.00000000 0.50000000 1
Ni Ni3 1 0.74743800 0.25256200 0.00000000 1
Ni Ni4 1 0.25256200 0.74743800 0.00000000 1
O O5 1 0.39930500 0.39930500 0.96191900 1
O O6 1 0.60069500 0.60069500 0.03808100 1
O O7 1 0.90615700 0.90615700 0.90001000 1
O O8 1 0.09384300 0.09384300 0.09999000 1
O O9 1 0.32046600 0.87858000 0.61172100 1
O O10 1 0.87858000 0.32046600 0.61172100 1
O O11 1 0.12142000 0.67953400 0.38827900 1
O O12 1 0.67953400 0.12142000 0.38827900 1
|
# generated using pymatgen
data_Ca2Ni3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.94725800
_cell_length_b 5.82498000
_cell_length_c 4.93153396
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.46061516
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Ni3O8
_chemical_formula_sum 'Ca4 Ni6 O16'
_cell_volume 296.50633169
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.27826400 0.00000000 0.33735000 1.0
Ca Ca1 1 0.22173600 0.50000000 0.66265000 1.0
Ca Ca2 1 0.77826400 0.50000000 0.33735000 1.0
Ca Ca3 1 0.72173600 0.00000000 0.66265000 1.0
Ni Ni4 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni5 1 0.00000000 0.25256200 0.00000000 1.0
Ni Ni6 1 0.00000000 0.74743800 0.00000000 1.0
Ni Ni7 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni8 1 0.50000000 0.75256200 0.00000000 1.0
Ni Ni9 1 0.50000000 0.24743800 0.00000000 1.0
O O10 1 0.10069500 0.50000000 0.96191900 1.0
O O11 1 0.39930500 0.00000000 0.03808100 1.0
O O12 1 0.09384300 0.00000000 0.90001000 1.0
O O13 1 0.40615700 0.50000000 0.09999000 1.0
O O14 1 0.40047700 0.27905700 0.61172100 1.0
O O15 1 0.40047700 0.72094300 0.61172100 1.0
O O16 1 0.09952300 0.77905700 0.38827900 1.0
O O17 1 0.09952300 0.22094300 0.38827900 1.0
O O18 1 0.60069500 0.00000000 0.96191900 1.0
O O19 1 0.89930500 0.50000000 0.03808100 1.0
O O20 1 0.59384300 0.50000000 0.90001000 1.0
O O21 1 0.90615700 0.00000000 0.09999000 1.0
O O22 1 0.90047700 0.77905700 0.61172100 1.0
O O23 1 0.90047700 0.22094300 0.61172100 1.0
O O24 1 0.59952300 0.27905700 0.38827900 1.0
O O25 1 0.59952300 0.72094300 0.38827900 1.0
|
[
[
2.5156407803913865,
3.6613145021495623,
-0.18631029467206248
],
[
1.3557713241333398,
1.4116131364185045,
2.199924794227707
],
[
2.356706379513516,
0,
-0.7252184777145537
],
[
-0.2126573693024112,
1.281228750252028,
-0.6910620651378596
],
[
-0.6293432851998949,
3.791698888316039,
-2.0451455398773866
],
[
-0.15672360006953492,
2.025645370718422,
3.80377342048629
],
[
4.028135704594261,
3.0472822678496447,
-1.790158920930646
],
[
-0.2916906453067334,
4.5968688901819235,
2.412094372153681
],
[
4.1631027498314594,
0.4760587483861431,
-0.39847987259803724
],
[
1.0903542576296201,
4.456972764693132,
-1.7330147233745943
],
[
1.5602866109165205,
1.625700828621354,
-0.2058989521091143
],
[
2.3111254936082055,
3.4472268099467125,
2.2195134516647586
],
[
2.7810578468951057,
0.6159548738749346,
3.7466292229302387
]
] |
[
[
4.713412759027032,
0,
-1.4504369554291074
],
[
-0.8420006545023064,
5.072927638568067,
-2.736207605015247
],
[
0,
0,
6.200259059999999
]
] |
[
20,
20,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.575941
| 0.9792
| 0.021091
| 12
| 12
|
[
"Ca",
"Ni",
"O"
] |
mp-765230
|
mp-765230
|
LiVOF3
|
# generated using pymatgen
data_LiVOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27688200
_cell_length_b 5.36340600
_cell_length_c 5.95165336
_cell_angle_alpha 63.66737356
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVOF3
_chemical_formula_sum 'Li2 V2 O2 F6'
_cell_volume 150.96528549
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.26245600 0.27013900 0.47627300 1
Li Li1 1 0.76245600 0.72986100 0.52372700 1
V V2 1 0.04347500 0.73054800 0.00102500 1
V V3 1 0.54347500 0.26945200 0.99897500 1
O O4 1 0.79481100 0.48822800 0.95417100 1
O O5 1 0.29481100 0.51177200 0.04582900 1
F F6 1 0.55229100 0.06601400 0.35887800 1
F F7 1 0.73588300 0.96560700 0.97865900 1
F F8 1 0.97978400 0.57131600 0.36059800 1
F F9 1 0.47978400 0.42868400 0.63940200 1
F F10 1 0.23588300 0.03439300 0.02134100 1
F F11 1 0.05229100 0.93398600 0.64112200 1
|
# generated using pymatgen
data_LiVOF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36340600
_cell_length_b 5.27688200
_cell_length_c 5.95165336
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.33262644
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiVOF3
_chemical_formula_sum 'Li2 V2 O2 F6'
_cell_volume 150.96528540
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.72986100 0.73754400 0.47627300 1.0
Li Li1 1 0.27013900 0.23754400 0.52372700 1.0
V V2 1 0.26945200 0.95652500 0.00102500 1.0
V V3 1 0.73054800 0.45652500 0.99897500 1.0
O O4 1 0.51177200 0.20518900 0.95417100 1.0
O O5 1 0.48822800 0.70518900 0.04582900 1.0
F F6 1 0.93398600 0.44770900 0.35887800 1.0
F F7 1 0.03439300 0.26411700 0.97865900 1.0
F F8 1 0.42868400 0.02021600 0.36059800 1.0
F F9 1 0.57131600 0.52021600 0.63940200 1.0
F F10 1 0.96560700 0.76411700 0.02134100 1.0
F F11 1 0.06601400 0.94770900 0.64112200 1.0
|
[
[
3.891932657808,
3.508344552935265,
1.09819344851352
],
[
1.2534916578079998,
1.298522169543762,
2.474351626191389
],
[
5.047469555049999,
1.2952198521054183,
-0.6349550409953324
],
[
2.4090285550499995,
3.511646870373608,
4.207500115700242
],
[
1.082758140698,
2.460019796296536,
4.46133403278252
],
[
3.7211991406980003,
2.3468469261824905,
-0.8887889580776117
],
[
2.362507563338,
4.489546222661296,
-0.08613637641954114
],
[
1.3937142431940008,
0.1653225671862212,
5.742814454388085
],
[
0.10667744651199992,
2.060626854059199,
1.1262686421358388
],
[
2.745118446512,
2.7462398684198277,
2.4462764325690696
],
[
4.0321552431939995,
4.641544155292806,
-2.1702693796831767
],
[
5.0009485633379995,
0.3173204998177306,
3.65868145112445
]
] |
[
[
5.276882,
0,
3.2311583253891414e-16
],
[
-2.943356972805935e-16,
4.806866722479027,
-2.379108285295091
],
[
0,
0,
5.95165336
]
] |
[
3,
3,
23,
23,
8,
8,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.979041
| 1.5185
| 0.004353
| 4
| 4
|
[
"F",
"Li",
"O",
"V"
] |
mp-31502
|
mp-31502
|
ScCd7
|
# generated using pymatgen
data_ScCd7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31296316
_cell_length_b 6.31296316
_cell_length_c 9.43415800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 107.69718498
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCd7
_chemical_formula_sum 'Sc2 Cd14'
_cell_volume 358.19133018
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.52152400 0.47847600 0.25000000 1
Sc Sc1 1 0.47847600 0.52152400 0.75000000 1
Cd Cd2 1 0.59673500 0.99758100 0.25000000 1
Cd Cd3 1 0.40326500 0.00241900 0.75000000 1
Cd Cd4 1 0.99758100 0.59673500 0.75000000 1
Cd Cd5 1 0.00241900 0.40326500 0.25000000 1
Cd Cd6 1 0.29089800 0.70910200 0.48253000 1
Cd Cd7 1 0.70910200 0.29089800 0.98253000 1
Cd Cd8 1 0.70910200 0.29089800 0.51747000 1
Cd Cd9 1 0.29089800 0.70910200 0.01747000 1
Cd Cd10 1 0.21184800 0.21184800 0.50000000 1
Cd Cd11 1 0.78815200 0.78815200 0.00000000 1
Cd Cd12 1 0.78815200 0.78815200 0.50000000 1
Cd Cd13 1 0.21184800 0.21184800 0.00000000 1
Cd Cd14 1 0.08477300 0.91522700 0.25000000 1
Cd Cd15 1 0.91522700 0.08477300 0.75000000 1
|
# generated using pymatgen
data_ScCd7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44830000
_cell_length_b 10.19494201
_cell_length_c 9.43415800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCd7
_chemical_formula_sum 'Sc4 Cd28'
_cell_volume 716.38266109
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.50000000 0.97847600 0.25000000 1.0
Sc Sc1 1 0.50000000 0.02152400 0.75000000 1.0
Sc Sc2 1 0.00000000 0.47847600 0.25000000 1.0
Sc Sc3 1 0.00000000 0.52152400 0.75000000 1.0
Cd Cd4 1 0.79715800 0.20042300 0.25000000 1.0
Cd Cd5 1 0.20284200 0.79957700 0.75000000 1.0
Cd Cd6 1 0.79715800 0.79957700 0.75000000 1.0
Cd Cd7 1 0.20284200 0.20042300 0.25000000 1.0
Cd Cd8 1 0.50000000 0.20910200 0.48253000 1.0
Cd Cd9 1 0.50000000 0.79089800 0.98253000 1.0
Cd Cd10 1 0.50000000 0.79089800 0.51747000 1.0
Cd Cd11 1 0.50000000 0.20910200 0.01747000 1.0
Cd Cd12 1 0.21184800 0.00000000 0.50000000 1.0
Cd Cd13 1 0.78815200 0.00000000 0.00000000 1.0
Cd Cd14 1 0.78815200 0.00000000 0.50000000 1.0
Cd Cd15 1 0.21184800 0.00000000 0.00000000 1.0
Cd Cd16 1 0.50000000 0.41522700 0.25000000 1.0
Cd Cd17 1 0.50000000 0.58477300 0.75000000 1.0
Cd Cd18 1 0.29715800 0.70042300 0.25000000 1.0
Cd Cd19 1 0.70284200 0.29957700 0.75000000 1.0
Cd Cd20 1 0.29715800 0.29957700 0.75000000 1.0
Cd Cd21 1 0.70284200 0.70042300 0.25000000 1.0
Cd Cd22 1 0.00000000 0.70910200 0.48253000 1.0
Cd Cd23 1 0.00000000 0.29089800 0.98253000 1.0
Cd Cd24 1 0.00000000 0.29089800 0.51747000 1.0
Cd Cd25 1 0.00000000 0.70910200 0.01747000 1.0
Cd Cd26 1 0.71184800 0.50000000 0.50000000 1.0
Cd Cd27 1 0.28815200 0.50000000 0.00000000 1.0
Cd Cd28 1 0.28815200 0.50000000 0.50000000 1.0
Cd Cd29 1 0.71184800 0.50000000 0.00000000 1.0
Cd Cd30 1 0.00000000 0.91522700 0.25000000 1.0
Cd Cd31 1 0.00000000 0.08477300 0.75000000 1.0
|
[
[
2.0197686275532973,
3.13655544437773,
7.0756185
],
[
2.374140503502948,
2.8776556837347447,
2.3585395000000005
],
[
5.152525396154209,
3.5888902775341975,
7.075618500000001
],
[
-0.7586162650979631,
2.4253208505782773,
2.3585395
],
[
1.8527542340348604,
5.999662751393571,
2.3585395000000005
],
[
2.541154897021385,
0.014548376718904077,
7.0756185
],
[
3.9182858237706397,
1.7495219887456626,
4.881893740260002
],
[
0.47562330728560576,
4.264689139366812,
0.16481474026000026
],
[
0.47562330728560576,
4.264689139366812,
4.55226425974
],
[
3.9182858237706397,
1.7495219887456626,
9.269343259740001
],
[
0.9308408615960033,
1.2740985990683715,
4.717079
],
[
3.4630682694602415,
4.740112529044103,
9.434158
],
[
3.4630682694602415,
4.740112529044103,
4.717079000000001
],
[
0.9308408615960033,
1.2740985990683715,
9.434158
],
[
5.6151103668416695,
0.5098427199634787,
7.0756185
],
[
-1.2212012357854252,
5.504368408148995,
2.3585395000000005
]
] |
[
[
6.31296316,
0,
3.86557506351458e-16
],
[
-1.9190540289437543,
6.014211128112475,
3.86557506351458e-16
],
[
0,
0,
9.434158
]
] |
[
21,
21,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] |
[
1,
1,
1
] | -0.106608
| 0
| 0.000593
| 63
| 63
|
[
"Sc",
"Cd"
] |
mp-1186772
|
mp-1186772
|
Ta2CrRe
|
# generated using pymatgen
data_Ta2CrRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46699153
_cell_length_b 4.46699153
_cell_length_c 4.46699153
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2CrRe
_chemical_formula_sum 'Ta2 Cr1 Re1'
_cell_volume 63.02754457
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.25000000 0.25000000 0.25000000 1
Ta Ta1 1 0.75000000 0.75000000 0.75000000 1
Cr Cr2 1 0.50000000 0.50000000 0.50000000 1
Re Re3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ta2CrRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31728000
_cell_length_b 6.31728000
_cell_length_c 6.31728000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2CrRe
_chemical_formula_sum 'Ta8 Cr4 Re4'
_cell_volume 252.11017884
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.75000000 0.25000000 0.75000000 1.0
Ta Ta1 1 0.75000000 0.25000000 0.25000000 1.0
Ta Ta2 1 0.75000000 0.75000000 0.25000000 1.0
Ta Ta3 1 0.75000000 0.75000000 0.75000000 1.0
Ta Ta4 1 0.25000000 0.25000000 0.25000000 1.0
Ta Ta5 1 0.25000000 0.25000000 0.75000000 1.0
Ta Ta6 1 0.25000000 0.75000000 0.75000000 1.0
Ta Ta7 1 0.25000000 0.75000000 0.25000000 1.0
Cr Cr8 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr9 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr10 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr11 1 0.50000000 0.00000000 0.00000000 1.0
Re Re12 1 0.00000000 0.00000000 0.00000000 1.0
Re Re13 1 0.00000000 0.50000000 0.50000000 1.0
Re Re14 1 0.50000000 0.00000000 0.50000000 1.0
Re Re15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.868528143469917,
2.735462483458584,
6.7004872949999985
],
[
1.2895093811566387,
0.9118208278195276,
2.2334957649999994
],
[
2.579018762313278,
1.8236416556390564,
4.46699153
],
[
0,
0,
0
]
] |
[
[
3.8685281434699172,
0,
2.2334957649999994
],
[
1.2895093811566383,
3.647283311278112,
2.2334957649999994
],
[
0,
0,
4.46699153
]
] |
[
73,
73,
24,
75
] |
[
1,
1,
1
] | -0.250549
| 0
| 0
| 225
| 225
|
[
"Cr",
"Re",
"Ta"
] |
mp-1219917
|
mp-1219917
|
PdRhPb4
|
# generated using pymatgen
data_PdRhPb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73588043
_cell_length_b 5.73588043
_cell_length_c 5.73588043
_cell_angle_alpha 105.54105324
_cell_angle_beta 105.54105324
_cell_angle_gamma 117.65473863
_symmetry_Int_Tables_number 1
_chemical_formula_structural PdRhPb4
_chemical_formula_sum 'Pd1 Rh1 Pb4'
_cell_volume 143.01884889
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pd Pd0 1 0.00000000 0.00000000 0.00000000 1
Rh Rh1 1 0.50000000 0.50000000 0.00000000 1
Pb Pb2 1 0.91507500 0.41507500 0.83015000 1
Pb Pb3 1 0.58492500 0.08492500 0.16985000 1
Pb Pb4 1 0.08492500 0.91507500 0.50000000 1
Pb Pb5 1 0.41507500 0.58492500 0.50000000 1
|
# generated using pymatgen
data_PdRhPb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94051599
_cell_length_b 6.94051599
_cell_length_c 5.93799400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PdRhPb4
_chemical_formula_sum 'Pd2 Rh2 Pb8'
_cell_volume 286.03769713
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pd Pd0 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd1 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh2 1 0.00000000 0.00000000 0.50000000 1.0
Rh Rh3 1 0.50000000 0.50000000 0.00000000 1.0
Pb Pb4 1 0.16507500 0.66507500 0.75000000 1.0
Pb Pb5 1 0.83492500 0.33492500 0.75000000 1.0
Pb Pb6 1 0.66507500 0.83492500 0.75000000 1.0
Pb Pb7 1 0.33492500 0.16507500 0.75000000 1.0
Pb Pb8 1 0.66507500 0.16507500 0.25000000 1.0
Pb Pb9 1 0.33492500 0.83492500 0.25000000 1.0
Pb Pb10 1 0.16507500 0.33492500 0.25000000 1.0
Pb Pb11 1 0.83492500 0.66507500 0.25000000 1.0
|
[
[
0,
0,
0
],
[
1.1677467646016655,
2.2559995239652135,
-1.5368073446803938
],
[
-2.450397730521306,
4.1288175287849365,
1.3311328704849763
],
[
0.4274686913659412,
2.6391810431107046,
1.331132870353441
],
[
3.732489643114253,
1.8728180048197218,
2.717456849338273
],
[
2.961426454447773,
0.38318151914549153,
-0.05519110889826333
]
] |
[
[
5.526169332960361,
0,
-1.536807344879598
],
[
-3.19067580375703,
4.511999047930427,
-1.5368073444811903
],
[
0,
0,
5.735880430000001
]
] |
[
46,
45,
82,
82,
82,
82
] |
[
1,
1,
1
] | -0.132291
| 0
| 0.005381
| 97
| 97
|
[
"Pb",
"Pd",
"Rh"
] |
mp-1178410
|
mp-1178410
|
Cu2NiO4
|
# generated using pymatgen
data_Cu2NiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11243588
_cell_length_b 6.11243588
_cell_length_c 5.35293903
_cell_angle_alpha 65.20079673
_cell_angle_beta 65.20079673
_cell_angle_gamma 104.70560990
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2NiO4
_chemical_formula_sum 'Cu4 Ni2 O8'
_cell_volume 140.62132877
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.50000000 0.00000000 0.00000000 1
Cu Cu1 1 0.50000000 0.50000000 0.00000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.00000000 0.50000000 0.50000000 1
Ni Ni4 1 0.08310500 0.91689500 0.75000000 1
Ni Ni5 1 0.91689500 0.08310500 0.25000000 1
O O6 1 0.15967000 0.48631800 0.13354800 1
O O7 1 0.48631800 0.15967000 0.63354800 1
O O8 1 0.27986200 0.11659300 0.22287300 1
O O9 1 0.11659300 0.27986200 0.72287300 1
O O10 1 0.88340700 0.72013800 0.27712700 1
O O11 1 0.72013800 0.88340700 0.77712700 1
O O12 1 0.51368200 0.84033000 0.36645200 1
O O13 1 0.84033000 0.51368200 0.86645200 1
|
# generated using pymatgen
data_Cu2NiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46692200
_cell_length_b 9.67949200
_cell_length_c 5.35293903
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.37006461
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2NiO4
_chemical_formula_sum 'Cu8 Ni4 O16'
_cell_volume 281.24265755
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.25000000 0.25000000 0.00000000 1.0
Cu Cu1 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu2 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu3 1 0.75000000 0.25000000 0.50000000 1.0
Cu Cu4 1 0.75000000 0.75000000 0.00000000 1.0
Cu Cu5 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu6 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu7 1 0.25000000 0.75000000 0.50000000 1.0
Ni Ni8 1 0.50000000 0.41689500 0.75000000 1.0
Ni Ni9 1 0.00000000 0.08310500 0.25000000 1.0
Ni Ni10 1 0.00000000 0.91689500 0.75000000 1.0
Ni Ni11 1 0.50000000 0.58310500 0.25000000 1.0
O O12 1 0.67700600 0.16332400 0.13354800 1.0
O O13 1 0.17700600 0.33667600 0.63354800 1.0
O O14 1 0.30177250 0.41836550 0.22287300 1.0
O O15 1 0.80177250 0.08163450 0.72287300 1.0
O O16 1 0.69822750 0.41836550 0.27712700 1.0
O O17 1 0.19822750 0.08163450 0.77712700 1.0
O O18 1 0.32299400 0.16332400 0.36645200 1.0
O O19 1 0.82299400 0.33667600 0.86645200 1.0
O O20 1 0.17700600 0.66332400 0.13354800 1.0
O O21 1 0.67700600 0.83667600 0.63354800 1.0
O O22 1 0.80177250 0.91836550 0.22287300 1.0
O O23 1 0.30177250 0.58163450 0.72287300 1.0
O O24 1 0.19822750 0.91836550 0.27712700 1.0
O O25 1 0.69822750 0.58163450 0.77712700 1.0
O O26 1 0.82299400 0.66332400 0.36645200 1.0
O O27 1 0.32299400 0.83667600 0.86645200 1.0
|
[
[
1.770589617481535,
2.367186057638493,
0.7758290222506332
],
[
1.770589617481535,
2.367186057638493,
-2.280388917749367
],
[
-0.6590647410692524,
2.367186057638493,
-1.1577719916790816
],
[
1.1115248764122825,
4.734372115276985,
-0.3819429694284485
],
[
-0.3975920031847173,
4.3409221206368915,
2.598658908011017
],
[
3.938771238147787,
0.39344999464009434,
-1.0470008635097494
],
[
2.326808185965036,
3.9784349196307094,
-1.5360969926887422
],
[
3.5997434297736053,
2.4319617369197135,
0.950261008990484
],
[
1.4671290202012566,
3.409401266351338,
2.3304771617360185
],
[
-0.384360545836346,
4.182377467240496,
-1.4080328412342995
],
[
3.925539780799416,
0.5519946480364899,
2.959690885735566
],
[
2.0740502147618147,
1.324970848925648,
-0.7788191172347511
],
[
-0.05856419481053648,
2.302410378357273,
0.6013970355107835
],
[
1.2143710489980346,
0.7559371956462763,
3.0877550371900084
]
] |
[
[
4.859308717101575,
0,
-2.2452338521405704
],
[
-1.3181294821385048,
4.734372115276986,
-2.3155439833581637
],
[
0,
0,
6.1124358800000005
]
] |
[
29,
29,
29,
29,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -0.916539
| 0
| 0.026577
| 15
| 15
|
[
"Cu",
"Ni",
"O"
] |
mp-753508
|
mp-753508
|
LiCuS
|
# generated using pymatgen
data_LiCuS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95411300
_cell_length_b 6.58622000
_cell_length_c 7.52681000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuS
_chemical_formula_sum 'Li4 Cu4 S4'
_cell_volume 196.01813959
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.80966700 0.55435600 1
Li Li1 1 0.75000000 0.69033300 0.05435600 1
Li Li2 1 0.25000000 0.19033300 0.44564400 1
Li Li3 1 0.25000000 0.30966700 0.94564400 1
Cu Cu4 1 0.75000000 0.16868900 0.73779800 1
Cu Cu5 1 0.75000000 0.33131100 0.23779800 1
Cu Cu6 1 0.25000000 0.66868900 0.76220200 1
Cu Cu7 1 0.25000000 0.83131100 0.26220200 1
S S8 1 0.75000000 0.50838400 0.76854800 1
S S9 1 0.75000000 0.99161600 0.26854800 1
S S10 1 0.25000000 0.00838400 0.73145200 1
S S11 1 0.25000000 0.49161600 0.23145200 1
|
# generated using pymatgen
data_LiCuS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95411300
_cell_length_b 6.58622000
_cell_length_c 7.52681000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuS
_chemical_formula_sum 'Li4 Cu4 S4'
_cell_volume 196.01813959
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.80966700 0.55435600 1.0
Li Li1 1 0.75000000 0.69033300 0.05435600 1.0
Li Li2 1 0.25000000 0.19033300 0.44564400 1.0
Li Li3 1 0.25000000 0.30966700 0.94564400 1.0
Cu Cu4 1 0.75000000 0.16868900 0.73779800 1.0
Cu Cu5 1 0.75000000 0.33131100 0.23779800 1.0
Cu Cu6 1 0.25000000 0.66868900 0.76220200 1.0
Cu Cu7 1 0.25000000 0.83131100 0.26220200 1.0
S S8 1 0.75000000 0.50838400 0.76854800 1.0
S S9 1 0.75000000 0.99161600 0.26854800 1.0
S S10 1 0.25000000 0.00838400 0.73145200 1.0
S S11 1 0.25000000 0.49161600 0.23145200 1.0
|
[
[
2.9655847499999997,
5.33264498874,
4.17253228436
],
[
2.9655847499999997,
4.54668501126,
0.4091272843600005
],
[
0.9885282499999999,
1.25357501126,
3.3542777156400003
],
[
0.9885282499999999,
2.0395349887400003,
7.117682715640001
],
[
2.96558475,
1.11102286558,
5.55326536438
],
[
2.96558475,
2.18208713442,
1.7898603643800004
],
[
0.9885282499999998,
4.404132865579999,
5.736949635620001
],
[
0.9885282499999997,
5.47519713442,
1.9735446356200004
],
[
2.96558475,
3.3483288684799994,
5.784714771880001
],
[
2.9655847499999997,
6.53100113152,
2.021309771880001
],
[
0.98852825,
0.05521886848,
5.50550022812
],
[
0.9885282499999998,
3.23789113152,
1.7420952281200002
]
] |
[
[
3.954113,
0,
2.421195914458469e-16
],
[
-4.0328966207401403e-16,
6.58622,
4.0328966207401403e-16
],
[
0,
0,
7.52681
]
] |
[
3,
3,
3,
3,
29,
29,
29,
29,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.853522
| 0.7015
| 0.055534
| 62
| 62
|
[
"Li",
"Cu",
"S"
] |
mp-1227417
|
mp-1227417
|
Ca2MgAg3
|
# generated using pymatgen
data_Ca2MgAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01321479
_cell_length_b 6.01321479
_cell_length_c 9.06319400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000874
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2MgAg3
_chemical_formula_sum 'Ca4 Mg2 Ag6'
_cell_volume 283.80843857
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.33333300 0.66666700 0.44074200 1
Ca Ca1 1 0.66666700 0.33333300 0.55925800 1
Ca Ca2 1 0.66666700 0.33333300 0.94074200 1
Ca Ca3 1 0.33333300 0.66666700 0.05925800 1
Mg Mg4 1 0.00000000 0.00000000 0.50000000 1
Mg Mg5 1 0.00000000 0.00000000 0.00000000 1
Ag Ag6 1 0.83105100 0.16894900 0.25000000 1
Ag Ag7 1 0.83105100 0.66210300 0.25000000 1
Ag Ag8 1 0.33789700 0.16894900 0.25000000 1
Ag Ag9 1 0.16894900 0.83105100 0.75000000 1
Ag Ag10 1 0.16894900 0.33789700 0.75000000 1
Ag Ag11 1 0.66210300 0.83105100 0.75000000 1
|
# generated using pymatgen
data_Ca2MgAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01321479
_cell_length_b 6.01321479
_cell_length_c 9.06319400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2MgAg3
_chemical_formula_sum 'Ca4 Mg2 Ag6'
_cell_volume 283.80846313
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.33333333 0.66666667 0.44074200 1.0
Ca Ca1 1 0.66666667 0.33333333 0.55925800 1.0
Ca Ca2 1 0.66666667 0.33333333 0.94074200 1.0
Ca Ca3 1 0.33333333 0.66666667 0.05925800 1.0
Mg Mg4 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg5 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag6 1 0.83105100 0.16894900 0.25000000 1.0
Ag Ag7 1 0.83105100 0.66210200 0.25000000 1.0
Ag Ag8 1 0.33789800 0.16894900 0.25000000 1.0
Ag Ag9 1 0.16894900 0.83105100 0.75000000 1.0
Ag Ag10 1 0.16894900 0.33789800 0.75000000 1.0
Ag Ag11 1 0.66210200 0.83105100 0.75000000 1.0
|
[
[
3.00660699781196,
1.7358656652896367,
5.068663750052001
],
[
2.2155558885206559e-16,
3.4717313305792743,
3.994530249948
],
[
2.2155558885206559e-16,
3.4717313305792743,
0.5370667500520021
],
[
3.00660699781196,
1.7358656652896367,
8.526127249948
],
[
0,
0,
4.531597
],
[
0,
0,
0
],
[
9.65735029025831e-17,
1.7596366097101115,
6.7973954999999995
],
[
-1.482720267398959,
4.327783898610849,
6.7973955
],
[
1.4827202673989595,
4.327783898610849,
6.797395500000001
],
[
3.006606997811959,
3.447960386158797,
2.2657985000000025
],
[
4.4893272652109175,
0.8798130972580607,
2.265798500000001
],
[
1.5238867304130006,
0.87981309725806,
2.2657985000000003
]
] |
[
[
6.013213995623919,
0,
1.703404889604427e-15
],
[
-3.00660699781196,
5.207596995868911,
3.682032122579512e-16
],
[
0,
0,
9.063194
]
] |
[
20,
20,
20,
20,
12,
12,
47,
47,
47,
47,
47,
47
] |
[
1,
1,
1
] | -0.284415
| 0
| 0.023953
| 194
| 194
|
[
"Ag",
"Ca",
"Mg"
] |
mvc-5018
|
mvc-5018
|
Ca2TaWO6
|
# generated using pymatgen
data_Ca2TaWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75036100
_cell_length_b 5.57214400
_cell_length_c 9.74665312
_cell_angle_alpha 55.11154159
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2TaWO6
_chemical_formula_sum 'Ca4 Ta2 W2 O12'
_cell_volume 256.16998925
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.05116900 0.26086400 0.75170600 1
Ca Ca1 1 0.55116900 0.73913600 0.74829400 1
Ca Ca2 1 0.94883100 0.73913600 0.24829400 1
Ca Ca3 1 0.44883100 0.26086400 0.25170600 1
Ta Ta4 1 0.00000000 0.50000000 0.00000000 1
Ta Ta5 1 0.50000000 0.50000000 0.50000000 1
W W6 1 0.00000000 0.00000000 0.50000000 1
W W7 1 0.50000000 0.00000000 0.00000000 1
O O8 1 0.30886000 0.74020900 0.55110100 1
O O9 1 0.80886000 0.25979100 0.94889900 1
O O10 1 0.69114000 0.25979100 0.44889900 1
O O11 1 0.19114000 0.74020900 0.05110100 1
O O12 1 0.21151600 0.36993700 0.44292300 1
O O13 1 0.71151600 0.63006300 0.05707700 1
O O14 1 0.78848400 0.63006300 0.55707700 1
O O15 1 0.28848400 0.36993700 0.94292300 1
O O16 1 0.46292400 0.15761400 0.73964200 1
O O17 1 0.96292400 0.84238600 0.76035800 1
O O18 1 0.03707600 0.15761400 0.23964200 1
O O19 1 0.53707600 0.84238600 0.26035800 1
|
# generated using pymatgen
data_Ca2TaWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57214400
_cell_length_b 5.75036100
_cell_length_c 9.74665312
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.88845841
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2TaWO6
_chemical_formula_sum 'Ca4 Ta2 W2 O12'
_cell_volume 256.16998933
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.73913600 0.94883100 0.75170600 1.0
Ca Ca1 1 0.26086400 0.44883100 0.74829400 1.0
Ca Ca2 1 0.26086400 0.05116900 0.24829400 1.0
Ca Ca3 1 0.73913600 0.55116900 0.25170600 1.0
Ta Ta4 1 0.50000000 0.00000000 0.00000000 1.0
Ta Ta5 1 0.50000000 0.50000000 0.50000000 1.0
W W6 1 0.00000000 0.00000000 0.50000000 1.0
W W7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.25979100 0.69114000 0.55110100 1.0
O O9 1 0.74020900 0.19114000 0.94889900 1.0
O O10 1 0.74020900 0.30886000 0.44889900 1.0
O O11 1 0.25979100 0.80886000 0.05110100 1.0
O O12 1 0.63006300 0.78848400 0.44292300 1.0
O O13 1 0.36993700 0.28848400 0.05707700 1.0
O O14 1 0.36993700 0.21151600 0.55707700 1.0
O O15 1 0.63006300 0.71151600 0.94292300 1.0
O O16 1 0.84238600 0.53707600 0.73964200 1.0
O O17 1 0.15761400 0.03707600 0.76035800 1.0
O O18 1 0.84238600 0.96292400 0.23964200 1.0
O O19 1 0.15761400 0.46292400 0.26035800 1.0
|
[
[
0.07004184592741247,
0.29424022200899996,
1.985051520151366
],
[
2.716029988894093,
3.1694207220089994,
2.011418844080387
],
[
5.502101823715599,
5.456120777991,
6.007889208312137
],
[
2.856113680748918,
2.580940277991,
5.981521884383116
],
[
2.786071834821506,
1.329250273466777e-32,
-0.0009593739251164675
],
[
-1.760540298147943e-16,
2.8751804999999995,
3.9974297381568675
],
[
2.786071834821505,
0,
3.996470364231751
],
[
-1.760540298147943e-16,
2.8751804999999995,
7.994859476313735
],
[
1.6232211724037053,
1.77605649846,
3.5883254736215093
],
[
1.1628506624177999,
4.651236998459999,
0.4081448906102438
],
[
3.9489224972393044,
3.97430450154,
4.404615254841994
],
[
4.4092930072252114,
1.0991240015399997,
7.584795837853259
],
[
4.529372703306018,
1.216293357276,
4.452192659108887
],
[
3.8288428011584985,
4.091473857276,
7.537218433586367
],
[
1.0427709663369933,
4.534067642723999,
3.5407480693546165
],
[
1.743300868484512,
1.6588871427239997,
0.4557222948771364
],
[
4.999639340449209,
2.6619801155639995,
2.079804015512983
],
[
3.3585761640153073,
5.537160615563999,
1.9147476008685356
],
[
2.213567505627704,
0.21320038443599995,
6.078193127594966
],
[
0.5725043291938022,
3.0883808844359995,
5.913136712950519
]
] |
[
[
5.572143669643011,
0,
-0.0019187478502333951
],
[
-3.5210805962958866e-16,
5.750361,
3.5210805962958866e-16
],
[
0,
0,
7.994859476313735
]
] |
[
20,
20,
20,
20,
73,
73,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.035135
| 2.1053
| 0.072615
| 14
| 14
|
[
"Ca",
"O",
"Ta",
"W"
] |
mp-31031
|
mp-31031
|
La4PdO7
|
# generated using pymatgen
data_La4PdO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00387798
_cell_length_b 7.00387798
_cell_length_c 9.42316710
_cell_angle_alpha 49.28313334
_cell_angle_beta 49.28313334
_cell_angle_gamma 33.97793476
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4PdO7
_chemical_formula_sum 'La4 Pd1 O7'
_cell_volume 188.91477321
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.58469500 0.58469500 0.61138300 1
La La1 1 0.41530500 0.41530500 0.38861700 1
La La2 1 0.74936800 0.74936800 0.84026700 1
La La3 1 0.25063200 0.25063200 0.15973300 1
Pd Pd4 1 0.00000000 0.00000000 0.00000000 1
O O5 1 0.79719000 0.79719000 0.55326300 1
O O6 1 0.20281000 0.20281000 0.44673700 1
O O7 1 0.08967800 0.08967800 0.11022100 1
O O8 1 0.91032200 0.91032200 0.88977900 1
O O9 1 0.36785800 0.36785800 0.69303200 1
O O10 1 0.50000000 0.50000000 0.00000000 1
O O11 1 0.63214200 0.63214200 0.30696800 1
|
# generated using pymatgen
data_La4PdO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.39647200
_cell_length_b 4.09289200
_cell_length_c 9.42316710
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.00695481
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La4PdO7
_chemical_formula_sum 'La8 Pd2 O14'
_cell_volume 377.82954664
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.58469500 0.00000000 0.38861700 1.0
La La1 1 0.41530500 0.00000000 0.61138300 1.0
La La2 1 0.24936800 0.50000000 0.15973300 1.0
La La3 1 0.75063200 0.50000000 0.84026700 1.0
La La4 1 0.08469500 0.50000000 0.38861700 1.0
La La5 1 0.91530500 0.50000000 0.61138300 1.0
La La6 1 0.74936800 0.00000000 0.15973300 1.0
La La7 1 0.25063200 0.00000000 0.84026700 1.0
Pd Pd8 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd9 1 0.50000000 0.50000000 0.00000000 1.0
O O10 1 0.29719000 0.50000000 0.44673700 1.0
O O11 1 0.70281000 0.50000000 0.55326300 1.0
O O12 1 0.58967800 0.50000000 0.88977900 1.0
O O13 1 0.41032200 0.50000000 0.11022100 1.0
O O14 1 0.36785800 0.00000000 0.30696800 1.0
O O15 1 0.00000000 0.50000000 0.00000000 1.0
O O16 1 0.63214200 0.00000000 0.69303200 1.0
O O17 1 0.79719000 0.00000000 0.44673700 1.0
O O18 1 0.20281000 0.00000000 0.55326300 1.0
O O19 1 0.08967800 0.00000000 0.88977900 1.0
O O20 1 0.91032200 0.00000000 0.11022100 1.0
O O21 1 0.86785800 0.50000000 0.30696800 1.0
O O22 1 0.50000000 0.00000000 0.00000000 1.0
O O23 1 0.13214200 0.50000000 0.69303200 1.0
|
[
[
2.707903397493557,
1.4673014788501169,
5.261668640853141
],
[
3.102923431139475,
5.225767709024167,
3.930512026780458
],
[
4.187686795113416,
4.424098653977336,
7.46846953525594
],
[
1.6231400335196153,
2.2689705338969453,
1.723711132377659
],
[
0,
0,
0
],
[
4.736436169242729,
5.704884373768961,
5.619268743846844
],
[
1.0743906593903036,
0.988184814105323,
3.5729119237867537
],
[
1.6924829078149635,
4.75491029165721,
1.4900363364309714
],
[
4.118343920818069,
1.9381588962170735,
7.702144331202627
],
[
2.5213746768334726,
3.8234291597115595,
5.890241672781324
],
[
1.9618862175796834,
7.430799517787224e-16,
0.5821887158016064
],
[
3.2894521517995594,
2.8696400281627232,
3.301938994852274
]
] |
[
[
3.9237724351593664,
0,
1.164377431603212
],
[
1.8870543934736652,
6.693069187874281,
0.834360426391704
],
[
0,
0,
7.193442809638682
]
] |
[
57,
57,
57,
57,
46,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.360691
| 0.4282
| 0.025224
| 12
| 12
|
[
"La",
"Pd",
"O"
] |
mp-2758
|
mp-2758
|
SrSe
|
# generated using pymatgen
data_SrSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45749508
_cell_length_b 4.45749508
_cell_length_c 4.45749508
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrSe
_chemical_formula_sum 'Sr1 Se1'
_cell_volume 62.62642493
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
Se Se1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_SrSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30385000
_cell_length_b 6.30385000
_cell_length_c 6.30385000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrSe
_chemical_formula_sum 'Sr4 Se4'
_cell_volume 250.50569927
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.00000000 0.50000000 0.50000000 1.0
Sr Sr2 1 0.50000000 0.00000000 0.50000000 1.0
Sr Sr3 1 0.50000000 0.50000000 0.00000000 1.0
Se Se4 1 0.00000000 0.50000000 0.00000000 1.0
Se Se5 1 0.00000000 0.00000000 0.50000000 1.0
Se Se6 1 0.50000000 0.50000000 0.50000000 1.0
Se Se7 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.573535984349433,
1.8197647461610795,
4.45749508
]
] |
[
[
3.8603039765241487,
0,
2.2287475400000005
],
[
1.2867679921747164,
3.639529492322161,
2.2287475400000005
],
[
0,
0,
4.45749508
]
] |
[
38,
34
] |
[
1,
1,
1
] | -2.298315
| 2.2914
| 0
| 225
| 225
|
[
"Sr",
"Se"
] |
mp-555018
|
mp-555018
|
RbNa2AuO2
|
# generated using pymatgen
data_RbNa2AuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12824300
_cell_length_b 5.66298800
_cell_length_c 10.08263500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbNa2AuO2
_chemical_formula_sum 'Rb2 Na4 Au2 O4'
_cell_volume 235.71376248
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.50000000 0.00000000 1
Rb Rb1 1 0.00000000 0.00000000 0.50000000 1
Na Na2 1 0.50000000 0.07761200 0.22985700 1
Na Na3 1 0.00000000 0.57761200 0.27014300 1
Na Na4 1 0.50000000 0.92238800 0.77014300 1
Na Na5 1 0.00000000 0.42238800 0.72985700 1
Au Au6 1 0.00000000 0.00000000 0.00000000 1
Au Au7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.50000000 0.72726200 0.34265300 1
O O9 1 0.50000000 0.27273800 0.65734700 1
O O10 1 0.00000000 0.77273800 0.84265300 1
O O11 1 0.00000000 0.22726200 0.15734700 1
|
# generated using pymatgen
data_RbNa2AuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12824300
_cell_length_b 5.66298800
_cell_length_c 10.08263500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbNa2AuO2
_chemical_formula_sum 'Rb2 Na4 Au2 O4'
_cell_volume 235.71376248
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.50000000 0.00000000 1.0
Rb Rb1 1 0.00000000 0.00000000 0.50000000 1.0
Na Na2 1 0.50000000 0.07761200 0.22985700 1.0
Na Na3 1 0.00000000 0.57761200 0.27014300 1.0
Na Na4 1 0.50000000 0.92238800 0.77014300 1.0
Na Na5 1 0.00000000 0.42238800 0.72985700 1.0
Au Au6 1 0.00000000 0.00000000 0.00000000 1.0
Au Au7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.50000000 0.72726200 0.34265300 1.0
O O9 1 0.50000000 0.27273800 0.65734700 1.0
O O10 1 0.00000000 0.77273800 0.84265300 1.0
O O11 1 0.00000000 0.22726200 0.15734700 1.0
|
[
[
2.0641215,
2.831494,
2.997699925965585e-16
],
[
0,
0,
5.0413175
],
[
2.0641215,
0.43951582465600003,
2.317564233195
],
[
-2.002915855872258e-16,
3.271009824656,
2.723753266805
],
[
2.0641214999999997,
5.223472175344,
7.7650707668050005
],
[
-1.4646642080326782e-16,
2.391978175344,
7.358881733195
],
[
0,
0,
0
],
[
2.0641215,
2.831494,
5.0413175
],
[
2.0641214999999997,
4.118475978856,
3.4548451306550003
],
[
2.0641215,
1.544512021144,
6.627789869345
],
[
-2.679530883421773e-16,
4.376006021144001,
8.496162630655
],
[
-7.880491804831636e-17,
1.286981978856,
1.586472369345
]
] |
[
[
4.128243,
0,
2.5278197880262336e-16
],
[
-3.467580063904936e-16,
5.662988,
3.467580063904936e-16
],
[
0,
0,
10.082635
]
] |
[
37,
37,
11,
11,
11,
11,
79,
79,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.299019
| 2.1121
| 0
| 58
| 58
|
[
"Au",
"Na",
"O",
"Rb"
] |
mp-764088
|
mp-764088
|
Li6Co2OF11
|
# generated using pymatgen
data_Li6Co2OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12700672
_cell_length_b 5.45240893
_cell_length_c 8.80309439
_cell_angle_alpha 86.55925858
_cell_angle_beta 73.32011513
_cell_angle_gamma 117.97609894
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6Co2OF11
_chemical_formula_sum 'Li6 Co2 O1 F11'
_cell_volume 202.59889426
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.10961300 0.34977400 0.08155100 1
Li Li1 1 0.17894700 0.87326100 0.56826500 1
Li Li2 1 0.34271500 0.89335000 0.16676800 1
Li Li3 1 0.37012700 0.37853300 0.68262800 1
Li Li4 1 0.85069200 0.15191000 0.43774800 1
Li Li5 1 0.63241000 0.09647600 0.81330300 1
Co Co6 1 0.66076100 0.64309000 0.32184500 1
Co Co7 1 0.84017000 0.60546600 0.92588800 1
O O8 1 0.61335200 0.62661800 0.13410900 1
F F9 1 0.04125600 0.02229100 0.22736300 1
F F10 1 0.04938500 0.51959200 0.72690300 1
F F11 1 0.44721200 0.85663800 0.35839700 1
F F12 1 0.28257000 0.30998300 0.45548700 1
F F13 1 0.23356200 0.76619200 0.96992200 1
F F14 1 0.75060400 0.72533400 0.51602500 1
F F15 1 0.74277500 0.22640800 0.02281500 1
F F16 1 0.44174800 0.38765100 0.89096600 1
F F17 1 0.54200800 0.12483700 0.62491700 1
F F18 1 0.93089300 0.48077000 0.27910500 1
F F19 1 0.91997400 0.93455100 0.79547700 1
|
# generated using pymatgen
data_Li6Co2OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12700672
_cell_length_b 5.45240893
_cell_length_c 8.80309439
_cell_angle_alpha 93.44074142
_cell_angle_beta 106.67988487
_cell_angle_gamma 117.97609894
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6Co2OF11
_chemical_formula_sum 'Li6 Co2 O1 F11'
_cell_volume 202.59889423
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.89038700 0.65022600 0.08155100 1.0
Li Li1 1 0.82105300 0.12673900 0.56826500 1.0
Li Li2 1 0.65728500 0.10665000 0.16676800 1.0
Li Li3 1 0.62987300 0.62146700 0.68262800 1.0
Li Li4 1 0.14930800 0.84809000 0.43774800 1.0
Li Li5 1 0.36759000 0.90352400 0.81330300 1.0
Co Co6 1 0.33923900 0.35691000 0.32184500 1.0
Co Co7 1 0.15983000 0.39453400 0.92588800 1.0
O O8 1 0.38664800 0.37338200 0.13410900 1.0
F F9 1 0.95874400 0.97770900 0.22736300 1.0
F F10 1 0.95061500 0.48040800 0.72690300 1.0
F F11 1 0.55278800 0.14336200 0.35839700 1.0
F F12 1 0.71743000 0.69001700 0.45548700 1.0
F F13 1 0.76643800 0.23380800 0.96992200 1.0
F F14 1 0.24939600 0.27466600 0.51602500 1.0
F F15 1 0.25722500 0.77359200 0.02281500 1.0
F F16 1 0.55825200 0.61234900 0.89096600 1.0
F F17 1 0.45799200 0.87516300 0.62491700 1.0
F F18 1 0.06910700 0.51923000 0.27910500 1.0
F F19 1 0.08002600 0.06544900 0.79547700 1.0
|
[
[
-0.1264788609440333,
1.9601405439082336,
0.0230556226188349
],
[
2.698178108051913,
2.0064986119274955,
4.225222538370598
],
[
2.4578584724945567,
0.2732040322695763,
1.3423934072454466
],
[
0.11356317805134968,
0.2779439072763497,
5.83788138620992
],
[
-0.03395415532306027,
2.679679018929674,
2.8678481146937185
],
[
-0.048895956020086964,
4.134457088961431,
5.62391955286152
],
[
2.562222120537282,
4.38511149535986,
1.249841932602011
],
[
2.5643463801440682,
2.4147186427121436,
7.192586416751846
],
[
1.8805431126260315,
3.45709577591301,
-0.05417447667829362
],
[
0.7367064569825804,
1.1345433892050454,
1.575972188044206
],
[
3.3476020795235217,
1.1201874302919153,
5.911984064814367
],
[
3.5786400145375716,
0.9772186213627942,
2.756586032767301
],
[
1.8201611311328316,
3.478650164366628,
2.733120397081003
],
[
-0.8452524486617038,
3.3452429057867397,
7.266185897379566
],
[
0.7477846957373327,
1.0968470678424567,
4.099191665944677
],
[
3.2857553223971947,
1.1325847256116426,
-0.214471100837347
],
[
0.991013308926078,
1.2661646737890933,
7.298993212210644
],
[
-1.0676819234093353,
3.40722938238538,
4.2455594675752435
],
[
-0.8728144796142343,
3.4532238933571415,
1.2214755754518525
],
[
1.7951880164792056,
3.317585303398227,
5.746059706959754
]
] |
[
[
5.126945300573267,
0,
-0.025095654102855493
],
[
-2.5655045090890196,
4.54446309374192,
-1.579495154600121
],
[
0,
0,
8.695524957359813
]
] |
[
3,
3,
3,
3,
3,
3,
27,
27,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.623862
| 0.7155
| 0.060245
| 1
| 1
|
[
"Co",
"F",
"Li",
"O"
] |
mp-1226257
|
mp-1226257
|
CrFeTeO6
|
# generated using pymatgen
data_CrFeTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57635000
_cell_length_b 4.57635000
_cell_length_c 9.12640500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrFeTeO6
_chemical_formula_sum 'Cr2 Fe2 Te2 O12'
_cell_volume 191.13411120
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.50000000 0.50000000 0.16548500 1
Cr Cr1 1 0.00000000 0.00000000 0.66548500 1
Fe Fe2 1 0.50000000 0.50000000 0.83365200 1
Fe Fe3 1 0.00000000 0.00000000 0.33365200 1
Te Te4 1 0.50000000 0.50000000 0.49990000 1
Te Te5 1 0.00000000 0.00000000 0.99990000 1
O O6 1 0.19623500 0.80376500 0.49781200 1
O O7 1 0.80376500 0.19623500 0.49781200 1
O O8 1 0.30376500 0.30376500 0.99781200 1
O O9 1 0.69623500 0.69623500 0.99781200 1
O O10 1 0.18982700 0.81017300 0.16647700 1
O O11 1 0.81017300 0.18982700 0.16647700 1
O O12 1 0.31017300 0.31017300 0.66647700 1
O O13 1 0.68982700 0.68982700 0.66647700 1
O O14 1 0.80342700 0.19657300 0.83619200 1
O O15 1 0.19657300 0.80342700 0.83619200 1
O O16 1 0.69657300 0.69657300 0.33619200 1
O O17 1 0.30342800 0.30342800 0.33619200 1
|
# generated using pymatgen
data_CrFeTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57635000
_cell_length_b 4.57635000
_cell_length_c 9.12640500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrFeTeO6
_chemical_formula_sum 'Cr2 Fe2 Te2 O12'
_cell_volume 191.13411120
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.50000000 0.50000000 0.16548500 1.0
Cr Cr1 1 0.00000000 0.00000000 0.66548500 1.0
Fe Fe2 1 0.50000000 0.50000000 0.83365200 1.0
Fe Fe3 1 0.00000000 0.00000000 0.33365200 1.0
Te Te4 1 0.50000000 0.50000000 0.49990000 1.0
Te Te5 1 0.00000000 0.00000000 0.99990000 1.0
O O6 1 0.19623500 0.80376500 0.49781200 1.0
O O7 1 0.80376500 0.19623500 0.49781200 1.0
O O8 1 0.30376500 0.30376500 0.99781200 1.0
O O9 1 0.69623500 0.69623500 0.99781200 1.0
O O10 1 0.18982700 0.81017300 0.16647700 1.0
O O11 1 0.81017300 0.18982700 0.16647700 1.0
O O12 1 0.31017300 0.31017300 0.66647700 1.0
O O13 1 0.68982700 0.68982700 0.66647700 1.0
O O14 1 0.80342700 0.19657300 0.83619200 1.0
O O15 1 0.19657300 0.80342700 0.83619200 1.0
O O16 1 0.69657300 0.69657300 0.33619200 1.0
O O17 1 0.30342700 0.30342700 0.33619200 1.0
|
[
[
2.288175,
2.288175,
1.5102831314250003
],
[
0,
0,
6.073485631425
],
[
2.288175,
2.288175,
7.60824578106
],
[
0,
0,
3.04504328106
],
[
2.288175,
2.288175,
4.562289859500001
],
[
0,
0,
9.1254923595
],
[
0.8980400422499997,
3.6783099577499994,
4.54323392586
],
[
3.6783099577499994,
0.8980400422499999,
4.54323392586
],
[
1.39013495775,
1.39013495775,
9.10643642586
],
[
3.18621504225,
3.18621504225,
9.10643642586
],
[
0.8687147914499997,
3.7076352085499997,
1.5193365251850004
],
[
3.7076352085499997,
0.86871479145,
1.5193365251850004
],
[
1.4194602085499999,
1.4194602085499999,
6.0825390251850004
],
[
3.15688979145,
3.15688979145,
6.0825390251850004
],
[
3.67676315145,
0.8995868485499999,
7.63142684976
],
[
0.8995868485499997,
3.67676315145,
7.63142684976
],
[
3.1877618485499997,
3.1877618485499997,
3.0682243497600004
],
[
1.3885927277999999,
1.3885927277999999,
3.06822434976
]
] |
[
[
4.57635,
0,
2.8022061896389947e-16
],
[
-2.8022061896389947e-16,
4.57635,
2.8022061896389947e-16
],
[
0,
0,
9.126405
]
] |
[
24,
24,
26,
26,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.798795
| 1.5522
| 0.03187
| 102
| 102
|
[
"Cr",
"Fe",
"O",
"Te"
] |
mp-1176780
|
mp-1176780
|
LiCoS2
|
# generated using pymatgen
data_LiCoS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40753300
_cell_length_b 5.68732600
_cell_length_c 5.90215352
_cell_angle_alpha 89.97590572
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCoS2
_chemical_formula_sum 'Li2 Co2 S4'
_cell_volume 114.38225566
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25822500 0.50000000 0.75000000 1
Li Li1 1 0.74177500 0.50000000 0.25000000 1
Co Co2 1 0.74934500 0.00000000 0.25000000 1
Co Co3 1 0.25065500 0.00000000 0.75000000 1
S S4 1 0.24914600 0.20170600 0.08260500 1
S S5 1 0.75085400 0.20170600 0.58260500 1
S S6 1 0.75085400 0.79829400 0.91739500 1
S S7 1 0.24914600 0.79829400 0.41739500 1
|
# generated using pymatgen
data_LiCoS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68732600
_cell_length_b 3.40753300
_cell_length_c 5.90215352
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.02409428
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCoS2
_chemical_formula_sum 'Li2 Co2 S4'
_cell_volume 114.38225563
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.74177500 0.75000000 1.0
Li Li1 1 0.50000000 0.25822500 0.25000000 1.0
Co Co2 1 0.00000000 0.25065500 0.25000000 1.0
Co Co3 1 0.00000000 0.74934500 0.75000000 1.0
S S4 1 0.79829400 0.75085400 0.08260500 1.0
S S5 1 0.79829400 0.24914600 0.58260500 1.0
S S6 1 0.20170600 0.24914600 0.91739500 1.0
S S7 1 0.20170600 0.75085400 0.41739500 1.0
|
[
[
0.8799102089249997,
2.8436627485620853,
4.427810969974048
],
[
2.5276227910749998,
2.8436627485620853,
1.4767342099740481
],
[
2.553417815885,
0,
1.4755383800000001
],
[
0.8541151841150001,
0,
4.42661514
],
[
0.8489732168179999,
1.147167676722928,
0.4880298036810907
],
[
2.558559783182,
1.147167676722928,
3.439106563681091
],
[
2.5585597831819995,
4.540157820401243,
5.4165153762670055
],
[
0.8489732168179996,
4.540157820401243,
2.4654386162670057
]
] |
[
[
3.407533,
0,
2.086512190719489e-16
],
[
-3.4824824828811224e-16,
5.687325497124171,
0.0023916599480962044
],
[
0,
0,
5.90215352
]
] |
[
3,
3,
27,
27,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.008774
| 0.6055
| 0.002511
| 13
| 13
|
[
"Co",
"Li",
"S"
] |
mp-1222734
|
mp-1222734
|
LaU2O6
|
# generated using pymatgen
data_LaU2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67963560
_cell_length_b 6.67963560
_cell_length_c 6.67963560
_cell_angle_alpha 146.18145529
_cell_angle_beta 131.09314879
_cell_angle_gamma 60.78491259
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaU2O6
_chemical_formula_sum 'La1 U2 O6'
_cell_volume 123.80804870
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
U U1 1 0.66658400 0.66658400 0.00000000 1
U U2 1 0.33341600 0.33341600 0.00000000 1
O O3 1 0.72853000 0.50000000 0.22853000 1
O O4 1 0.43514300 0.17469000 0.26045300 1
O O5 1 0.08576300 0.82531000 0.26045300 1
O O6 1 0.27147000 0.50000000 0.77147000 1
O O7 1 0.91423700 0.17469000 0.73954700 1
O O8 1 0.56485700 0.82531000 0.73954700 1
|
# generated using pymatgen
data_LaU2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88563800
_cell_length_b 5.53011600
_cell_length_c 11.52344399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaU2O6
_chemical_formula_sum 'La2 U4 O12'
_cell_volume 247.61609682
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.50000000 0.50000000 0.50000000 1.0
U U2 1 0.00000000 0.00000000 0.33341600 1.0
U U3 1 0.50000000 0.50000000 0.16658400 1.0
U U4 1 0.50000000 0.50000000 0.83341600 1.0
U U5 1 0.00000000 0.00000000 0.66658400 1.0
O O6 1 0.50000000 0.72853000 0.00000000 1.0
O O7 1 0.50000000 0.76045300 0.32531000 1.0
O O8 1 0.00000000 0.26045300 0.17469000 1.0
O O9 1 0.50000000 0.27147000 0.00000000 1.0
O O10 1 0.50000000 0.23954700 0.32531000 1.0
O O11 1 0.00000000 0.73954700 0.17469000 1.0
O O12 1 0.00000000 0.22853000 0.50000000 1.0
O O13 1 0.00000000 0.26045300 0.82531000 1.0
O O14 1 0.50000000 0.76045300 0.67469000 1.0
O O15 1 0.00000000 0.77147000 0.50000000 1.0
O O16 1 0.00000000 0.73954700 0.82531000 1.0
O O17 1 0.50000000 0.23954700 0.67469000 1.0
|
[
[
0,
0,
0
],
[
1.0074925881196632,
1.662318484909217,
3.314120241254508
],
[
2.0142357876021477,
3.3234005115073213,
-0.05386021160713702
],
[
1.6699027837880331,
1.3534731359571972,
-1.186534526118867
],
[
2.675117095620414,
2.816218275158856,
2.1200913856473047
],
[
0.013200187128434016,
4.558128778126865,
0.04342166331976823
],
[
1.3518255919337778,
3.63224586045934,
4.446794555766239
],
[
3.0085281885933775,
0.4275902182896722,
3.2168383663276026
],
[
0.3466112801013968,
2.169500721257681,
1.140168644000067
]
] |
[
[
3.717648368401666,
0,
-1.1301651425862655
],
[
-0.6959199926798554,
4.985718996416537,
-2.2892104277663634
],
[
0,
0,
6.6796356
]
] |
[
57,
92,
92,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.846284
| 0
| 0.015676
| 71
| 71
|
[
"La",
"O",
"U"
] |
mp-1079091
|
mp-1079091
|
PrCu
|
# generated using pymatgen
data_PrCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44026600
_cell_length_b 6.14281200
_cell_length_c 7.09650200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCu
_chemical_formula_sum 'Pr4 Cu4'
_cell_volume 193.56219634
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.25000000 0.35872200 0.67275000 1
Pr Pr1 1 0.25000000 0.14127800 0.17275000 1
Pr Pr2 1 0.75000000 0.64127800 0.32725000 1
Pr Pr3 1 0.75000000 0.85872200 0.82725000 1
Cu Cu4 1 0.25000000 0.88888900 0.53643400 1
Cu Cu5 1 0.25000000 0.61111100 0.03643400 1
Cu Cu6 1 0.75000000 0.11111100 0.46356600 1
Cu Cu7 1 0.75000000 0.38888900 0.96356600 1
|
# generated using pymatgen
data_PrCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44026600
_cell_length_b 6.14281200
_cell_length_c 7.09650200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCu
_chemical_formula_sum 'Pr4 Cu4'
_cell_volume 193.56219634
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.25000000 0.35872200 0.67275000 1.0
Pr Pr1 1 0.25000000 0.14127800 0.17275000 1.0
Pr Pr2 1 0.75000000 0.64127800 0.32725000 1.0
Pr Pr3 1 0.75000000 0.85872200 0.82725000 1.0
Cu Cu4 1 0.25000000 0.88888900 0.53643400 1.0
Cu Cu5 1 0.25000000 0.61111100 0.03643400 1.0
Cu Cu6 1 0.75000000 0.11111100 0.46356600 1.0
Cu Cu7 1 0.75000000 0.38888900 0.96356600 1.0
|
[
[
1.1100664999999998,
2.203561806264,
4.7741717205
],
[
1.1100665,
0.867844193736,
1.2259207205
],
[
3.3301994999999995,
3.939250193736,
2.3223302795000005
],
[
3.3301994999999995,
5.274967806264,
5.8705812795000005
],
[
1.1100664999999996,
5.460278015868,
3.806804953868
],
[
1.1100664999999998,
3.753939984132,
0.2585539538680003
],
[
3.3301995,
0.6825339841320001,
3.2896970461320003
],
[
3.3301995,
2.388872015868,
6.837948046132
]
] |
[
[
4.440266,
0,
2.718878772131411e-16
],
[
-3.761387526781976e-16,
6.142812,
3.761387526781976e-16
],
[
0,
0,
7.096502
]
] |
[
59,
59,
59,
59,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.151764
| 0
| 0
| 62
| 62
|
[
"Cu",
"Pr"
] |
mp-1112099
|
mp-1112099
|
K2CeAgCl6
|
# generated using pymatgen
data_K2CeAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72815386
_cell_length_b 7.72815386
_cell_length_c 7.72815386
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2CeAgCl6
_chemical_formula_sum 'K2 Ce1 Ag1 Cl6'
_cell_volume 326.37154072
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Ce Ce2 1 0.50000000 0.50000000 0.50000000 1
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.75029600 0.24970400 0.24970400 1
Cl Cl5 1 0.24970400 0.24970400 0.75029600 1
Cl Cl6 1 0.24970400 0.75029600 0.75029600 1
Cl Cl7 1 0.24970400 0.75029600 0.24970400 1
Cl Cl8 1 0.75029600 0.24970400 0.75029600 1
Cl Cl9 1 0.75029600 0.75029600 0.24970400 1
|
# generated using pymatgen
data_K2CeAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.92926000
_cell_length_b 10.92926000
_cell_length_c 10.92926000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2CeAgCl6
_chemical_formula_sum 'K8 Ce4 Ag4 Cl24'
_cell_volume 1305.48616321
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 1 0.25000000 0.75000000 0.75000000 1.0
Ce Ce8 1 0.00000000 0.50000000 0.00000000 1.0
Ce Ce9 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce10 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce11 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.50000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.00000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.24970400 0.00000000 1.0
Cl Cl17 1 0.74970400 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.75029600 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.74970400 1.0
Cl Cl20 1 0.00000000 0.50000000 0.25029600 1.0
Cl Cl21 1 0.75029600 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.74970400 0.50000000 1.0
Cl Cl23 1 0.74970400 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.25029600 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.24970400 1.0
Cl Cl26 1 0.00000000 0.00000000 0.75029600 1.0
Cl Cl27 1 0.75029600 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.24970400 0.50000000 1.0
Cl Cl29 1 0.24970400 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.75029600 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.24970400 1.0
Cl Cl32 1 0.50000000 0.50000000 0.75029600 1.0
Cl Cl33 1 0.25029600 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.74970400 0.00000000 1.0
Cl Cl35 1 0.24970400 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.25029600 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.74970400 1.0
Cl Cl38 1 0.50000000 0.00000000 0.25029600 1.0
Cl Cl39 1 0.25029600 0.50000000 0.00000000 1.0
|
[
[
2.230925855704923,
1.5775028008933525,
3.8640769299999986
],
[
6.692777567114769,
4.732508402680056,
11.592230789999999
],
[
4.461851711409846,
3.1550056017867045,
7.72815386
],
[
0,
0,
0
],
[
3.3450680754508064,
4.734376165996314,
5.793827861457439
],
[
2.228284439491768,
1.5756350375770942,
7.728153859999999
],
[
5.578635347368885,
1.5756350375770936,
9.662479858542559
],
[
3.3450680754508064,
4.734376165996313,
9.662479858542559
],
[
5.578635347368886,
1.5756350375770942,
5.793827861457439
],
[
6.695418983327924,
4.734376165996313,
7.728153860000001
]
] |
[
[
6.692777567114769,
0,
3.864076929999999
],
[
2.2309258557049225,
6.310011203573407,
3.8640769300000004
],
[
0,
0,
7.72815386
]
] |
[
19,
19,
58,
47,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.103066
| 0.313
| 0.064488
| 225
| 225
|
[
"Ag",
"Ce",
"Cl",
"K"
] |
mp-1208600
|
mp-1208600
|
SrTl3O5
|
# generated using pymatgen
data_SrTl3O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06000061
_cell_length_b 6.06000061
_cell_length_c 14.05792200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.18706431
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTl3O5
_chemical_formula_sum 'Sr2 Tl6 O10'
_cell_volume 287.28869246
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.46941500 0.53058500 0.25000000 1
Sr Sr1 1 0.53058500 0.46941500 0.75000000 1
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
Tl Tl3 1 0.00000000 0.00000000 0.50000000 1
Tl Tl4 1 0.72553800 0.27446200 0.11071600 1
Tl Tl5 1 0.27446200 0.72553800 0.88928400 1
Tl Tl6 1 0.27446200 0.72553800 0.61071600 1
Tl Tl7 1 0.72553800 0.27446200 0.38928400 1
O O8 1 0.91733100 0.08266900 0.64182400 1
O O9 1 0.08266900 0.91733100 0.35817600 1
O O10 1 0.08266900 0.91733100 0.14182400 1
O O11 1 0.91733100 0.08266900 0.85817600 1
O O12 1 0.81707600 0.18292400 0.25000000 1
O O13 1 0.18292400 0.81707600 0.75000000 1
O O14 1 0.64478000 0.35522000 0.54353700 1
O O15 1 0.35522000 0.64478000 0.45646300 1
O O16 1 0.35522000 0.64478000 0.04353700 1
O O17 1 0.64478000 0.35522000 0.95646300 1
|
# generated using pymatgen
data_SrTl3O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52462000
_cell_length_b 11.59618400
_cell_length_c 14.05792200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrTl3O5
_chemical_formula_sum 'Sr4 Tl12 O20'
_cell_volume 574.57738520
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.03058500 0.75000000 1.0
Sr Sr1 1 0.00000000 0.46941500 0.25000000 1.0
Sr Sr2 1 0.00000000 0.53058500 0.75000000 1.0
Sr Sr3 1 0.50000000 0.96941500 0.25000000 1.0
Tl Tl4 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl5 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl6 1 0.00000000 0.27446200 0.61071600 1.0
Tl Tl7 1 0.50000000 0.22553800 0.38928400 1.0
Tl Tl8 1 0.50000000 0.22553800 0.11071600 1.0
Tl Tl9 1 0.00000000 0.27446200 0.88928400 1.0
Tl Tl10 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl12 1 0.50000000 0.77446200 0.61071600 1.0
Tl Tl13 1 0.00000000 0.72553800 0.38928400 1.0
Tl Tl14 1 0.00000000 0.72553800 0.11071600 1.0
Tl Tl15 1 0.50000000 0.77446200 0.88928400 1.0
O O16 1 0.00000000 0.08266900 0.14182400 1.0
O O17 1 0.50000000 0.41733100 0.85817600 1.0
O O18 1 0.50000000 0.41733100 0.64182400 1.0
O O19 1 0.00000000 0.08266900 0.35817600 1.0
O O20 1 0.00000000 0.18292400 0.75000000 1.0
O O21 1 0.50000000 0.31707600 0.25000000 1.0
O O22 1 0.00000000 0.35522000 0.04353700 1.0
O O23 1 0.50000000 0.14478000 0.95646300 1.0
O O24 1 0.50000000 0.14478000 0.54353700 1.0
O O25 1 0.00000000 0.35522000 0.45646300 1.0
O O26 1 0.50000000 0.58266900 0.14182400 1.0
O O27 1 0.00000000 0.91733100 0.85817600 1.0
O O28 1 0.00000000 0.91733100 0.64182400 1.0
O O29 1 0.50000000 0.58266900 0.35817600 1.0
O O30 1 0.50000000 0.68292400 0.75000000 1.0
O O31 1 0.00000000 0.81707600 0.25000000 1.0
O O32 1 0.50000000 0.85522000 0.04353700 1.0
O O33 1 0.00000000 0.64478000 0.95646300 1.0
O O34 1 0.00000000 0.64478000 0.54353700 1.0
O O35 1 0.50000000 0.85522000 0.45646300 1.0
|
[
[
1.7623100004825751,
0.3546692877187848,
10.5434415
],
[
-6.466534728390922e-16,
5.4434227135691815,
3.514480500000001
],
[
0,
0,
0
],
[
0,
0,
7.028961
],
[
-1.1894196687331988e-16,
3.182711853714995,
12.501485107848
],
[
1.762310000482575,
2.6153801475729708,
1.5564368921520013
],
[
1.762310000482575,
2.6153801475729708,
5.472524107848
],
[
-1.1894196687331988e-16,
3.182711853714995,
8.585397892152
],
[
-1.2343533424468933e-15,
0.9586449353089496,
5.0352102702720005
],
[
1.7623100004825754,
4.839447065979016,
9.022711729728
],
[
1.7623100004825754,
4.839447065979016,
12.064171270272002
],
[
-1.2343533424468933e-15,
0.9586449353089496,
1.9937507297279995
],
[
-2.396694655304072e-16,
2.1212203624872,
10.5434415
],
[
1.7623100004825756,
3.6768716388007663,
3.514480500000001
],
[
-1.4896658695784066e-16,
4.119196481395022,
6.416921249885999
],
[
1.7623100004825754,
1.6788955198929438,
7.641000750113999
],
[
1.7623100004825754,
1.6788955198929438,
13.445882249886
],
[
-1.4896658695784066e-16,
4.119196481395022,
0.6120397501140012
]
] |
[
[
3.5246200009651503,
0,
9.984435857448058e-16
],
[
-1.7623100004825754,
5.798092001287966,
3.7106801749337544e-16
],
[
0,
0,
14.057922
]
] |
[
38,
38,
81,
81,
81,
81,
81,
81,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.507036
| 0
| 0.056338
| 63
| 63
|
[
"O",
"Sr",
"Tl"
] |
mp-1183037
|
mp-1183037
|
ZrZnAu2
|
# generated using pymatgen
data_ZrZnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69919125
_cell_length_b 4.69919125
_cell_length_c 4.69919125
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrZnAu2
_chemical_formula_sum 'Zr1 Zn1 Au2'
_cell_volume 73.37605593
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1
Zn Zn1 1 0.50000000 0.50000000 0.50000000 1
Au Au2 1 0.25000000 0.25000000 0.25000000 1
Au Au3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_ZrZnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64566000
_cell_length_b 6.64566000
_cell_length_c 6.64566000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrZnAu2
_chemical_formula_sum 'Zr4 Zn4 Au8'
_cell_volume 293.50422346
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr1 1 0.00000000 0.50000000 0.50000000 1.0
Zr Zr2 1 0.50000000 0.00000000 0.50000000 1.0
Zr Zr3 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn4 1 0.00000000 0.50000000 0.00000000 1.0
Zn Zn5 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn6 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn7 1 0.50000000 0.00000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.75000000 1.0
Au Au9 1 0.75000000 0.25000000 0.25000000 1.0
Au Au10 1 0.75000000 0.75000000 0.25000000 1.0
Au Au11 1 0.75000000 0.75000000 0.75000000 1.0
Au Au12 1 0.25000000 0.25000000 0.25000000 1.0
Au Au13 1 0.25000000 0.25000000 0.75000000 1.0
Au Au14 1 0.25000000 0.75000000 0.75000000 1.0
Au Au15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.7130793331610343,
1.9184367943752436,
4.69919125
],
[
4.069618999741551,
2.8776551915628654,
7.048786875000001
],
[
1.3565396665805167,
0.9592183971876209,
2.349595625
]
] |
[
[
4.069618999741551,
0,
2.3495956250000005
],
[
1.3565396665805172,
3.8368735887504872,
2.3495956250000005
],
[
0,
0,
4.69919125
]
] |
[
40,
30,
79,
79
] |
[
1,
1,
1
] | -0.47001
| 0
| 0
| 225
| 225
|
[
"Au",
"Zn",
"Zr"
] |
mp-676749
|
mp-676749
|
Li2UCl6
|
# generated using pymatgen
data_Li2UCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45742740
_cell_length_b 6.45742740
_cell_length_c 6.05988700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999387
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2UCl6
_chemical_formula_sum 'Li2 U1 Cl6'
_cell_volume 218.83372294
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.66666700 0.33333300 0.00000000 1
Li Li1 1 0.33333300 0.66666700 0.00000000 1
U U2 1 0.00000000 0.00000000 0.50000000 1
Cl Cl3 1 0.00000000 0.67005900 0.24364800 1
Cl Cl4 1 0.00000000 0.32994100 0.75635200 1
Cl Cl5 1 0.67005900 0.00000000 0.24364800 1
Cl Cl6 1 0.67005900 0.67005900 0.75635200 1
Cl Cl7 1 0.32994100 0.32994100 0.24364800 1
Cl Cl8 1 0.32994100 0.00000000 0.75635200 1
|
# generated using pymatgen
data_Li2UCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45742740
_cell_length_b 6.45742740
_cell_length_c 6.05988700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2UCl6
_chemical_formula_sum 'Li2 U1 Cl6'
_cell_volume 218.83370931
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.66666667 0.33333333 0.00000000 1.0
Li Li1 1 0.33333333 0.66666667 0.00000000 1.0
U U2 1 0.00000000 0.00000000 0.50000000 1.0
Cl Cl3 1 0.00000000 0.67005900 0.24364800 1.0
Cl Cl4 1 0.00000000 0.32994100 0.75635200 1.0
Cl Cl5 1 0.67005900 0.00000000 0.24364800 1.0
Cl Cl6 1 0.67005900 0.67005900 0.75635200 1.0
Cl Cl7 1 0.32994100 0.32994100 0.24364800 1.0
Cl Cl8 1 0.32994100 0.00000000 0.75635200 1.0
|
[
[
6.059887000000001,
1.8640988389764974,
3.228713500562527
],
[
6.059887000000002,
3.728197677952995,
-3.988749473509346e-7
],
[
3.0299435,
0,
1.855305304436164e-16
],
[
4.5834076522239995,
5.106922194420516e-16,
4.3268573462166
],
[
1.4764793477759992,
1.957024639991767e-16,
2.1305700537834
],
[
4.583407652224,
1.8451279050922336,
1.0652848294839026
],
[
1.4764793477760005,
1.8451279050922336,
-1.0652852242994983
],
[
4.583407652224001,
3.747168611837258,
-2.1634290740129223
],
[
1.4764793477760005,
3.747168611837258,
2.163428272203677
]
] |
[
[
6.059887,
0,
3.710610608872328e-16
],
[
2.1410491399834455e-15,
5.592296516929491,
-3.2287142983124215
],
[
0,
0,
6.4574274
]
] |
[
3,
3,
92,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.158367
| 0.1957
| 0.008629
| 162
| 162
|
[
"Cl",
"Li",
"U"
] |
mp-1189166
|
mp-1189166
|
TmGePd2
|
# generated using pymatgen
data_TmGePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60196000
_cell_length_b 7.17908900
_cell_length_c 7.25604000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmGePd2
_chemical_formula_sum 'Tm4 Ge4 Pd8'
_cell_volume 291.81593875
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.35606100 0.75000000 0.02324400 1
Tm Tm1 1 0.14393900 0.75000000 0.52324400 1
Tm Tm2 1 0.64393900 0.25000000 0.97675600 1
Tm Tm3 1 0.85606100 0.25000000 0.47675600 1
Ge Ge4 1 0.63908700 0.75000000 0.37914000 1
Ge Ge5 1 0.86091300 0.75000000 0.87914000 1
Ge Ge6 1 0.36091300 0.25000000 0.62086000 1
Ge Ge7 1 0.13908700 0.25000000 0.12086000 1
Pd Pd8 1 0.91199900 0.55156300 0.18428800 1
Pd Pd9 1 0.58800100 0.94843700 0.68428800 1
Pd Pd10 1 0.08800100 0.05156300 0.81571200 1
Pd Pd11 1 0.41199900 0.44843700 0.31571200 1
Pd Pd12 1 0.08800100 0.44843700 0.81571200 1
Pd Pd13 1 0.41199900 0.05156300 0.31571200 1
Pd Pd14 1 0.91199900 0.94843700 0.18428800 1
Pd Pd15 1 0.58800100 0.55156300 0.68428800 1
|
# generated using pymatgen
data_TmGePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60196000
_cell_length_b 7.17908900
_cell_length_c 7.25604000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmGePd2
_chemical_formula_sum 'Tm4 Ge4 Pd8'
_cell_volume 291.81593875
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.35606100 0.75000000 0.97675600 1.0
Tm Tm1 1 0.14393900 0.75000000 0.47675600 1.0
Tm Tm2 1 0.64393900 0.25000000 0.02324400 1.0
Tm Tm3 1 0.85606100 0.25000000 0.52324400 1.0
Ge Ge4 1 0.63908700 0.75000000 0.62086000 1.0
Ge Ge5 1 0.86091300 0.75000000 0.12086000 1.0
Ge Ge6 1 0.36091300 0.25000000 0.37914000 1.0
Ge Ge7 1 0.13908700 0.25000000 0.87914000 1.0
Pd Pd8 1 0.91199900 0.55156300 0.81571200 1.0
Pd Pd9 1 0.58800100 0.94843700 0.31571200 1.0
Pd Pd10 1 0.08800100 0.05156300 0.18428800 1.0
Pd Pd11 1 0.41199900 0.44843700 0.68428800 1.0
Pd Pd12 1 0.08800100 0.44843700 0.18428800 1.0
Pd Pd13 1 0.41199900 0.05156300 0.68428800 1.0
Pd Pd14 1 0.91199900 0.94843700 0.81571200 1.0
Pd Pd15 1 0.58800100 0.55156300 0.31571200 1.0
|
[
[
1.99463947956,
5.38431675,
0.16865939376000044
],
[
0.8063405204399997,
5.38431675,
3.7966793937600003
],
[
3.60732052044,
1.79477225,
7.08738060624
],
[
4.79561947956,
1.79477225,
3.45936060624
],
[
3.5801398105199995,
5.38431675,
2.7510550056
],
[
4.8228001894800006,
5.38431675,
6.379075005600001
],
[
2.02182018948,
1.79477225,
4.5049849944
],
[
0.7791598105199998,
1.79477225,
0.8769649944000001
],
[
5.1089819180400005,
3.9597198661070006,
1.3372010995200005
],
[
3.2939580819599996,
6.808913633893,
4.965221099520001
],
[
0.49297808196,
0.37017536610699997,
5.91883890048
],
[
2.30800191804,
3.2193691338929997,
2.29081890048
],
[
0.49297808195999976,
3.2193691338929997,
5.91883890048
],
[
2.30800191804,
0.37017536610699997,
2.29081890048
],
[
5.1089819180400005,
6.808913633893,
1.3372010995200008
],
[
3.2939580819599996,
3.9597198661070006,
4.96522109952
]
] |
[
[
5.60196,
0,
3.4302111914757534e-16
],
[
-4.3959241823219867e-16,
7.179089,
4.3959241823219867e-16
],
[
0,
0,
7.25604
]
] |
[
69,
69,
69,
69,
32,
32,
32,
32,
46,
46,
46,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.914333
| 0
| 0
| 62
| 62
|
[
"Ge",
"Pd",
"Tm"
] |
mp-569322
|
mp-569322
|
Te2Ir
|
# generated using pymatgen
data_Te2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04980500
_cell_length_b 5.44186300
_cell_length_c 13.58747400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2Ir
_chemical_formula_sum 'Te8 Ir4'
_cell_volume 299.44732817
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.25000000 0.76806800 0.94933000 1
Te Te1 1 0.25000000 0.73193200 0.44933000 1
Te Te2 1 0.25000000 0.30022700 0.80777700 1
Te Te3 1 0.75000000 0.26806800 0.55067000 1
Te Te4 1 0.75000000 0.23193200 0.05067000 1
Te Te5 1 0.75000000 0.69977300 0.19222300 1
Te Te6 1 0.25000000 0.19977300 0.30777700 1
Te Te7 1 0.75000000 0.80022700 0.69222300 1
Ir Ir8 1 0.75000000 0.47973300 0.36564000 1
Ir Ir9 1 0.75000000 0.02026700 0.86564000 1
Ir Ir10 1 0.25000000 0.97973300 0.13436000 1
Ir Ir11 1 0.25000000 0.52026700 0.63436000 1
|
# generated using pymatgen
data_Te2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04980500
_cell_length_b 5.44186300
_cell_length_c 13.58747400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2Ir
_chemical_formula_sum 'Te8 Ir4'
_cell_volume 299.44732817
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.25000000 0.76806800 0.94933000 1.0
Te Te1 1 0.25000000 0.73193200 0.44933000 1.0
Te Te2 1 0.25000000 0.30022700 0.80777700 1.0
Te Te3 1 0.75000000 0.26806800 0.55067000 1.0
Te Te4 1 0.75000000 0.23193200 0.05067000 1.0
Te Te5 1 0.75000000 0.69977300 0.19222300 1.0
Te Te6 1 0.25000000 0.19977300 0.30777700 1.0
Te Te7 1 0.75000000 0.80022700 0.69222300 1.0
Ir Ir8 1 0.75000000 0.47973300 0.36564000 1.0
Ir Ir9 1 0.75000000 0.02026700 0.86564000 1.0
Ir Ir10 1 0.25000000 0.97973300 0.13436000 1.0
Ir Ir11 1 0.25000000 0.52026700 0.63436000 1.0
|
[
[
1.0124512499999998,
4.1797208306839995,
12.89899669242
],
[
1.0124512499999998,
3.983073669316,
6.105259692420001
],
[
1.01245125,
1.633794202901,
10.975648985298
],
[
3.0373537500000003,
1.4587893306839999,
7.4822143075800005
],
[
3.0373537500000003,
1.262142169316,
0.6884773075800003
],
[
3.03735375,
3.8080687970989997,
2.6118250147020006
],
[
1.01245125,
1.0871372970989999,
4.181911985298001
],
[
3.03735375,
4.354725702901,
9.405562014702001
],
[
3.0373537500000003,
2.610641262579,
4.968123993360001
],
[
3.0373537500000003,
0.110290237421,
11.76186099336
],
[
1.0124512499999998,
5.3315727625789995,
1.8256130066400005
],
[
1.0124512499999998,
2.831221737421,
8.619350006640001
]
] |
[
[
4.049805,
0,
2.4797903652104735e-16
],
[
-3.3321800521742065e-16,
5.441863,
3.3321800521742065e-16
],
[
0,
0,
13.587474
]
] |
[
52,
52,
52,
52,
52,
52,
52,
52,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.568332
| 0
| 0.012389
| 62
| 62
|
[
"Ir",
"Te"
] |
mp-1079267
|
mp-1079267
|
LiHg3
|
# generated using pymatgen
data_LiHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38906287
_cell_length_b 6.38906287
_cell_length_c 5.25112200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000898
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHg3
_chemical_formula_sum 'Li2 Hg6'
_cell_volume 185.63378673
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.33333300 0.66666700 0.25000000 1
Li Li1 1 0.66666700 0.33333300 0.75000000 1
Hg Hg2 1 0.83040200 0.16959800 0.25000000 1
Hg Hg3 1 0.83040200 0.66080500 0.25000000 1
Hg Hg4 1 0.33919500 0.16959800 0.25000000 1
Hg Hg5 1 0.16959800 0.83040200 0.75000000 1
Hg Hg6 1 0.16959800 0.33919500 0.75000000 1
Hg Hg7 1 0.66080500 0.83040200 0.75000000 1
|
# generated using pymatgen
data_LiHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38906287
_cell_length_b 6.38906287
_cell_length_c 5.25112200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHg3
_chemical_formula_sum 'Li2 Hg6'
_cell_volume 185.63380368
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.33333333 0.66666667 0.25000000 1.0
Li Li1 1 0.66666667 0.33333333 0.75000000 1.0
Hg Hg2 1 0.83040200 0.16959800 0.25000000 1.0
Hg Hg3 1 0.83040200 0.66080400 0.25000000 1.0
Hg Hg4 1 0.33919600 0.16959800 0.25000000 1.0
Hg Hg5 1 0.16959800 0.83040200 0.75000000 1.0
Hg Hg6 1 0.16959800 0.33919600 0.75000000 1.0
Hg Hg7 1 0.66080400 0.83040200 0.75000000 1.0
|
[
[
3.9383415000000013,
3.68872683407675,
5.781362740538259e-7
],
[
1.3127805000000006,
1.844363417038375,
3.1945317240681375
],
[
3.9383415000000004,
0.9384010404086229,
1.6253585740155256
],
[
3.9383415000000004,
0.9384010404086229,
4.763710979199614
],
[
3.9383415000000013,
3.656293703388129,
3.1945352025844467
],
[
1.3127805000000017,
4.594689210706501,
1.569173728188887
],
[
1.3127805000000017,
4.594689210706501,
-1.5691786769952025
],
[
1.3127805000000006,
1.8767965477269946,
-0.0000029003800341065068
]
] |
[
[
5.251122,
0,
3.2153848746161237e-16
],
[
2.118381614375722e-15,
5.533090251115124,
-3.194530567795589
],
[
0,
0,
6.38906287
]
] |
[
3,
3,
80,
80,
80,
80,
80,
80
] |
[
1,
1,
1
] | -0.179624
| 0
| 0.007278
| 194
| 194
|
[
"Hg",
"Li"
] |
mp-866824
|
mp-866824
|
Ca2SnS4
|
# generated using pymatgen
data_Ca2SnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97592600
_cell_length_b 7.08499200
_cell_length_c 11.51915400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2SnS4
_chemical_formula_sum 'Ca4 Sn2 S8'
_cell_volume 324.48770164
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.41463800 0.81489900 1
Ca Ca1 1 0.50000000 0.58536200 0.18510100 1
Ca Ca2 1 0.50000000 0.91463800 0.68510100 1
Ca Ca3 1 0.50000000 0.08536200 0.31489900 1
Sn Sn4 1 0.00000000 0.50000000 0.50000000 1
Sn Sn5 1 0.00000000 0.00000000 0.00000000 1
S S6 1 0.50000000 0.26477100 0.55236000 1
S S7 1 0.50000000 0.73522900 0.44764000 1
S S8 1 0.50000000 0.76477100 0.94764000 1
S S9 1 0.50000000 0.23522900 0.05236000 1
S S10 1 0.00000000 0.13228700 0.79795700 1
S S11 1 0.00000000 0.86771300 0.20204300 1
S S12 1 0.00000000 0.63228700 0.70204300 1
S S13 1 0.00000000 0.36771300 0.29795700 1
|
# generated using pymatgen
data_Ca2SnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97592600
_cell_length_b 7.08499200
_cell_length_c 11.51915400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2SnS4
_chemical_formula_sum 'Ca4 Sn2 S8'
_cell_volume 324.48770164
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.41463800 0.81489900 1.0
Ca Ca1 1 0.50000000 0.58536200 0.18510100 1.0
Ca Ca2 1 0.50000000 0.91463800 0.68510100 1.0
Ca Ca3 1 0.50000000 0.08536200 0.31489900 1.0
Sn Sn4 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn5 1 0.00000000 0.00000000 0.00000000 1.0
S S6 1 0.50000000 0.26477100 0.55236000 1.0
S S7 1 0.50000000 0.73522900 0.44764000 1.0
S S8 1 0.50000000 0.76477100 0.94764000 1.0
S S9 1 0.50000000 0.23522900 0.05236000 1.0
S S10 1 0.00000000 0.13228700 0.79795700 1.0
S S11 1 0.00000000 0.86771300 0.20204300 1.0
S S12 1 0.00000000 0.63228700 0.70204300 1.0
S S13 1 0.00000000 0.36771300 0.29795700 1.0
|
[
[
1.9879629999999997,
2.937706912896,
9.386947075446
],
[
1.9879629999999997,
4.147285087104001,
2.1322069245540005
],
[
1.9879629999999995,
6.480202912895999,
7.891783924554001
],
[
1.987963,
0.6047890871039999,
3.627370075446
],
[
-2.169153193696151e-16,
3.542496,
5.759577
],
[
0,
0,
0
],
[
1.9879629999999997,
1.8759004168319997,
6.36271990344
],
[
1.9879629999999997,
5.209091583168,
5.15643409656
],
[
1.9879629999999997,
5.418396416832,
10.916011096560002
],
[
1.987963,
1.666595583168,
0.6031429034400002
],
[
-5.739015370689655e-17,
0.9372523367039999,
9.191789568378
],
[
-3.7644048503233365e-16,
6.147739663295999,
2.3273644316220006
],
[
-2.7430547307651167e-16,
4.4797483367040005,
8.086941431622
],
[
-1.5952516566271855e-16,
2.605243663296,
3.4322125683780005
]
] |
[
[
3.975926,
0,
2.4345525247733695e-16
],
[
-4.338306387392302e-16,
7.084992,
4.338306387392302e-16
],
[
0,
0,
11.519154
]
] |
[
20,
20,
20,
20,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.650818
| 0.8987
| 0.028041
| 55
| 55
|
[
"Ca",
"S",
"Sn"
] |
mp-1239125
|
mp-1239125
|
ZrCrCuS4
|
# generated using pymatgen
data_ZrCrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08274789
_cell_length_b 6.07054117
_cell_length_c 5.96873981
_cell_angle_alpha 92.52322457
_cell_angle_beta 89.99799647
_cell_angle_gamma 90.00040745
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCrCuS4
_chemical_formula_sum 'Zr2 Cr2 Cu2 S8'
_cell_volume 256.38379318
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.76410100 0.49999600 0.49998500 1
Zr Zr1 1 0.48371900 0.99999500 0.49999300 1
Cr Cr2 1 0.24908600 0.50004300 0.49998700 1
Cr Cr3 1 0.99962800 0.99997700 0.50003200 1
Cu Cu4 1 0.00551400 0.00001500 0.99999600 1
Cu Cu5 1 0.49588200 0.00000700 0.99997500 1
S S6 1 0.01592100 0.31227600 0.26457700 1
S S7 1 0.49168700 0.33286400 0.25256600 1
S S8 1 0.23515100 0.81358900 0.25456500 1
S S9 1 0.75830600 0.83390300 0.24636500 1
S S10 1 0.23514800 0.18641200 0.74543300 1
S S11 1 0.75828300 0.16609100 0.75363700 1
S S12 1 0.49167900 0.66713800 0.74742900 1
S S13 1 0.01589600 0.68769300 0.73546000 1
|
# generated using pymatgen
data_ZrCrCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96873981
_cell_length_b 7.08274789
_cell_length_c 6.07054117
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.52322457
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCrCuS4
_chemical_formula_sum 'Zr2 Cr2 Cu2 S8'
_cell_volume 256.38379339
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.23589900 0.50000000 1.0
Zr Zr1 1 0.50000000 0.51628100 0.00000000 1.0
Cr Cr2 1 0.50000000 0.75091400 0.50000000 1.0
Cr Cr3 1 0.50000000 0.00037200 0.00000000 1.0
Cu Cu4 1 0.00000000 0.99448600 0.00000000 1.0
Cu Cu5 1 0.00000000 0.50411800 0.00000000 1.0
S S6 1 0.26459200 0.98407900 0.31228000 1.0
S S7 1 0.25258100 0.50831300 0.33286800 1.0
S S8 1 0.25458000 0.76484900 0.81359300 1.0
S S9 1 0.24638000 0.24169400 0.83390700 1.0
S S10 1 0.74542000 0.76484900 0.18640700 1.0
S S11 1 0.75362000 0.24169400 0.16609300 1.0
S S12 1 0.74741900 0.50831300 0.66713200 1.0
S S13 1 0.73540800 0.98407900 0.68772000 1.0
|
[
[
3.1179072343074954,
3.0323520230773195,
5.412060685421457
],
[
2.984329458254681,
0.000030323277644077387,
3.4261640833869995
],
[
3.1179066109625446,
3.0320669842674612,
1.7643392792415638
],
[
2.984567049635685,
0.00013948707716491057,
7.08021747348599
],
[
6.235963509063467,
6.064564559077476,
0.03930615614830921
],
[
6.235840303540225,
6.064613076321707,
3.5124590694341493
],
[
1.762986601781656,
4.170809158964382,
0.11284933946870786
],
[
1.6857938923058329,
4.045950030935174,
3.4825765764359464
],
[
1.5692508842846178,
1.1305185017997181,
1.6655764281930294
],
[
1.5148782691454834,
1.0073210893854319,
5.370948812164876
],
[
4.666728303780672,
4.9341309624551615,
1.6656847070307381
],
[
4.721126664640137,
5.057370827458151,
5.370920614024043
],
[
4.550167122288452,
2.018693368664176,
3.4826087697971326
],
[
4.473233919186847,
1.894034374267423,
0.11275434497343627
]
] |
[
[
5.968739806350787,
0,
0.00020871605850722672
],
[
0.2672515864457023,
6.064655528910409,
0.00004316970675181417
],
[
0,
0,
7.08274789
]
] |
[
40,
40,
24,
24,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.185608
| 0.276
| 0.073204
| 3
| 3
|
[
"Cr",
"Cu",
"S",
"Zr"
] |
mp-1223624
|
mp-1223624
|
K3PO3F2
|
# generated using pymatgen
data_K3PO3F2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69987229
_cell_length_b 7.61790654
_cell_length_c 7.41571550
_cell_angle_alpha 61.60048371
_cell_angle_beta 60.49219593
_cell_angle_gamma 57.90732036
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3PO3F2
_chemical_formula_sum 'K6 P2 O6 F4'
_cell_volume 306.91523327
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.80604600 0.19395400 0.19395400 1
K K1 1 0.18727600 0.81272400 0.81272400 1
K K2 1 0.70328600 0.29671400 0.69482000 1
K K3 1 0.30518000 0.69482000 0.29671400 1
K K4 1 0.24765800 0.25234200 0.25234200 1
K K5 1 0.74765800 0.75234200 0.75234200 1
P P6 1 0.76848800 0.74628100 0.23151200 1
P P7 1 0.25371900 0.23151200 0.74628100 1
O O8 1 0.45359600 0.21741900 0.54640400 1
O O9 1 0.94673300 0.71396900 0.29369000 1
O O10 1 0.70631000 0.95439100 0.05326700 1
O O11 1 0.78258100 0.54640400 0.21741900 1
O O12 1 0.04560900 0.29369000 0.71396900 1
O O13 1 0.28603100 0.05326700 0.95439100 1
F F14 1 0.49475700 0.50524300 0.99168700 1
F F15 1 0.00831300 0.99168700 0.50524300 1
F F16 1 0.20941900 0.45266100 0.79058100 1
F F17 1 0.54733900 0.79058100 0.45266100 1
|
# generated using pymatgen
data_K3PO3F2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.36699601
_cell_length_b 10.60644800
_cell_length_c 11.16491800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3PO3F2
_chemical_formula_sum 'K24 P8 O24 F16'
_cell_volume 1227.66093436
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.80604600 0.00000000 0.00000000 1.0
K K1 1 0.18727600 0.00000000 0.00000000 1.0
K K2 1 0.50423300 0.80094700 0.00000000 1.0
K K3 1 0.50423300 0.19905300 0.00000000 1.0
K K4 1 0.74765800 0.75000000 0.25000000 1.0
K K5 1 0.74765800 0.25000000 0.25000000 1.0
K K6 1 0.30604600 0.00000000 0.50000000 1.0
K K7 1 0.68727600 0.00000000 0.50000000 1.0
K K8 1 0.00423300 0.80094700 0.50000000 1.0
K K9 1 0.00423300 0.19905300 0.50000000 1.0
K K10 1 0.24765800 0.75000000 0.75000000 1.0
K K11 1 0.24765800 0.25000000 0.75000000 1.0
K K12 1 0.30604600 0.50000000 0.00000000 1.0
K K13 1 0.68727600 0.50000000 0.00000000 1.0
K K14 1 0.00423300 0.30094700 0.00000000 1.0
K K15 1 0.00423300 0.69905300 0.00000000 1.0
K K16 1 0.24765800 0.25000000 0.25000000 1.0
K K17 1 0.24765800 0.75000000 0.25000000 1.0
K K18 1 0.80604600 0.50000000 0.50000000 1.0
K K19 1 0.18727600 0.50000000 0.50000000 1.0
K K20 1 0.50423300 0.30094700 0.50000000 1.0
K K21 1 0.50423300 0.69905300 0.50000000 1.0
K K22 1 0.74765800 0.25000000 0.75000000 1.0
K K23 1 0.74765800 0.75000000 0.75000000 1.0
P P24 1 0.51110350 0.00000000 0.25738450 1.0
P P25 1 0.01110350 0.00000000 0.24261550 1.0
P P26 1 0.01110350 0.00000000 0.75738450 1.0
P P27 1 0.51110350 0.00000000 0.74261550 1.0
P P28 1 0.01110350 0.50000000 0.25738450 1.0
P P29 1 0.51110350 0.50000000 0.24261550 1.0
P P30 1 0.51110350 0.50000000 0.75738450 1.0
P P31 1 0.01110350 0.50000000 0.74261550 1.0
O O32 1 0.11808850 0.00000000 0.33550750 1.0
O O33 1 0.49617050 0.87978850 0.33035100 1.0
O O34 1 0.49617050 0.12021150 0.33035100 1.0
O O35 1 0.61808850 0.00000000 0.16449250 1.0
O O36 1 0.99617050 0.12021150 0.16964900 1.0
O O37 1 0.99617050 0.87978850 0.16964900 1.0
O O38 1 0.61808850 0.00000000 0.83550750 1.0
O O39 1 0.99617050 0.87978850 0.83035100 1.0
O O40 1 0.99617050 0.12021150 0.83035100 1.0
O O41 1 0.11808850 0.00000000 0.66449250 1.0
O O42 1 0.49617050 0.12021150 0.66964900 1.0
O O43 1 0.49617050 0.87978850 0.66964900 1.0
O O44 1 0.61808850 0.50000000 0.33550750 1.0
O O45 1 0.99617050 0.37978850 0.33035100 1.0
O O46 1 0.99617050 0.62021150 0.33035100 1.0
O O47 1 0.11808850 0.50000000 0.16449250 1.0
O O48 1 0.49617050 0.62021150 0.16964900 1.0
O O49 1 0.49617050 0.37978850 0.16964900 1.0
O O50 1 0.11808850 0.50000000 0.83550750 1.0
O O51 1 0.49617050 0.37978850 0.83035100 1.0
O O52 1 0.49617050 0.62021150 0.83035100 1.0
O O53 1 0.61808850 0.50000000 0.66449250 1.0
O O54 1 0.99617050 0.62021150 0.66964900 1.0
O O55 1 0.99617050 0.37978850 0.66964900 1.0
F F56 1 0.25153500 0.75677800 0.00000000 1.0
F F57 1 0.25153500 0.24322200 0.00000000 1.0
F F58 1 0.87837900 0.00000000 0.33104000 1.0
F F59 1 0.37837900 0.00000000 0.16896000 1.0
F F60 1 0.75153500 0.75677800 0.50000000 1.0
F F61 1 0.75153500 0.24322200 0.50000000 1.0
F F62 1 0.37837900 0.00000000 0.83104000 1.0
F F63 1 0.87837900 0.00000000 0.66896000 1.0
F F64 1 0.75153500 0.25677800 0.00000000 1.0
F F65 1 0.75153500 0.74322200 0.00000000 1.0
F F66 1 0.37837900 0.50000000 0.33104000 1.0
F F67 1 0.87837900 0.50000000 0.16896000 1.0
F F68 1 0.25153500 0.25677800 0.50000000 1.0
F F69 1 0.25153500 0.74322200 0.50000000 1.0
F F70 1 0.87837900 0.50000000 0.83104000 1.0
F F71 1 0.37837900 0.50000000 0.66896000 1.0
|
[
[
3.565752972198026,
4.978269313415767,
-5.6859109499133105
],
[
0.8284638266567385,
1.1566465982577305,
-1.321059417273908
],
[
3.946988957462399,
1.884840603474521,
4.061007881472743
],
[
0.5142212425269993,
4.343607079937027,
-3.5568986582701427
],
[
0.04583188703200966,
4.617655665222339,
0.2984351713036317
],
[
4.357205886589162,
1.5295755101097477,
0.2984351709807096
],
[
3.3996054444765145,
4.746305084484328,
-1.4995117756026064
],
[
1.1223916232486866,
1.5670092177500223,
1.906690919922912
],
[
2.0065992327697626,
2.801481612076901,
1.9120282207403179
],
[
4.692885113719611,
4.362283788715149,
-0.7971806269837579
],
[
2.619778171528552,
5.847174778980417,
-0.7971882447350224
],
[
3.461949475260348,
4.833345711736332,
-3.0142100383911044
],
[
-0.3030014988561736,
1.7665733096940186,
1.415040940688604
],
[
1.7700968205868857,
0.2816884955890597,
1.4150333226267895
],
[
3.2099721481776164,
0.05134242065890134,
-1.774347383292096
],
[
-0.9845118795035438,
3.0556985466060795,
-1.774347382977929
],
[
0.9264191146469783,
1.2934053160070476,
3.5664057067196357
],
[
2.4212956407573456,
3.380453408038341,
-1.286728744975092
]
] |
[
[
6.523253329147539,
0,
-3.5270387486780463
],
[
-2.0994946699667656,
6.176160310225182,
-3.527038748032204
],
[
0,
0,
7.61790654
]
] |
[
19,
19,
19,
19,
19,
19,
15,
15,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.792341
| 4.6692
| 0.016725
| 42
| 42
|
[
"F",
"K",
"O",
"P"
] |
mp-997009
|
mp-997009
|
BaAuO2
|
# generated using pymatgen
data_BaAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37250312
_cell_length_b 6.37250312
_cell_length_c 3.93256210
_cell_angle_alpha 89.84497013
_cell_angle_beta 89.84497013
_cell_angle_gamma 108.42522010
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaAuO2
_chemical_formula_sum 'Ba2 Au2 O4'
_cell_volume 151.50845956
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.00000000 0.00000000 1
Ba Ba1 1 0.00000000 0.50000000 0.00000000 1
Au Au2 1 0.00000000 0.00000000 0.50000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.75317200 0.75317200 0.27177000 1
O O5 1 0.30113600 0.69886400 0.50000000 1
O O6 1 0.69886400 0.30113600 0.50000000 1
O O7 1 0.24682800 0.24682800 0.72823000 1
|
# generated using pymatgen
data_BaAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45301400
_cell_length_b 10.33865400
_cell_length_c 3.93256210
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.26510903
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaAuO2
_chemical_formula_sum 'Ba4 Au4 O8'
_cell_volume 303.01691907
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.00000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.00000000 1.0
Ba Ba2 1 0.25000000 0.25000000 0.00000000 1.0
Ba Ba3 1 0.25000000 0.75000000 0.00000000 1.0
Au Au4 1 0.00000000 0.00000000 0.50000000 1.0
Au Au5 1 0.50000000 0.00000000 0.50000000 1.0
Au Au6 1 0.50000000 0.50000000 0.50000000 1.0
Au Au7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.24682800 0.00000000 0.27177000 1.0
O O9 1 0.50000000 0.19886400 0.50000000 1.0
O O10 1 0.50000000 0.80113600 0.50000000 1.0
O O11 1 0.75317200 0.00000000 0.72823000 1.0
O O12 1 0.74682800 0.50000000 0.27177000 1.0
O O13 1 0.00000000 0.69886400 0.50000000 1.0
O O14 1 0.00000000 0.30113600 0.50000000 1.0
O O15 1 0.25317200 0.50000000 0.72823000 1.0
|
[
[
3.9438939391004433,
3.0228933867032115,
-0.9964273002287629
],
[
3.9552401738359877,
6.045786773406423,
1.1827563180782508
],
[
1.9662738521824497,
0,
0.005320320732111617
],
[
1.9776200869179938,
3.0228933867032115,
2.1845039390391254
],
[
1.0858398222317276,
4.553517315700062,
3.2854919754657916
],
[
1.9731073716690952,
1.8206040457965171,
3.8523045178084736
],
[
1.9821328021668922,
4.225182727609907,
0.5167033602697776
],
[
2.8694003516042605,
1.4922694577063607,
1.0835159026124583
]
] |
[
[
3.9325477043648993,
0,
0.010640641464223234
],
[
0.02269246947108823,
6.045786773406423,
-2.0141358833859724
],
[
0,
0,
6.37250312
]
] |
[
56,
56,
79,
79,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.783483
| 1.223
| 0.029478
| 12
| 12
|
[
"Ba",
"Au",
"O"
] |
mp-1184249
|
mp-1184249
|
ErTmHg2
|
# generated using pymatgen
data_ErTmHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22079564
_cell_length_b 5.22079564
_cell_length_c 5.22079564
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErTmHg2
_chemical_formula_sum 'Er1 Tm1 Hg2'
_cell_volume 100.62249537
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.50000000 0.50000000 0.50000000 1
Tm Tm1 1 0.00000000 0.00000000 0.00000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_ErTmHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38332000
_cell_length_b 7.38332000
_cell_length_c 7.38332000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErTmHg2
_chemical_formula_sum 'Er4 Tm4 Hg8'
_cell_volume 402.48998157
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.50000000 0.00000000 1.0
Er Er1 1 0.00000000 0.00000000 0.50000000 1.0
Er Er2 1 0.50000000 0.50000000 0.50000000 1.0
Er Er3 1 0.50000000 0.00000000 0.00000000 1.0
Tm Tm4 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm5 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm6 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm7 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
3.0142277681380234,
2.1313808948911888,
5.220795639999999
],
[
0,
0,
0
],
[
4.5213416522070355,
3.197071342336784,
7.831193459999998
],
[
1.5071138840690115,
1.0656904474455937,
2.6103978199999993
]
] |
[
[
4.521341652207036,
0,
2.6103978199999993
],
[
1.507113884069011,
4.262761789782378,
2.6103978199999998
],
[
0,
0,
5.220795639999999
]
] |
[
68,
69,
80,
80
] |
[
1,
1,
1
] | -0.477451
| 0
| 0.006008
| 225
| 225
|
[
"Er",
"Hg",
"Tm"
] |
mp-1225500
|
mp-1225500
|
DyHoAl4
|
# generated using pymatgen
data_DyHoAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55433649
_cell_length_b 5.55433649
_cell_length_c 5.55433649
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyHoAl4
_chemical_formula_sum 'Dy1 Ho1 Al4'
_cell_volume 121.16622081
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.25000000 0.25000000 0.25000000 1
Ho Ho1 1 0.00000000 0.00000000 0.00000000 1
Al Al2 1 0.62501100 0.62501100 0.12496800 1
Al Al3 1 0.62501100 0.12496800 0.62501100 1
Al Al4 1 0.12496800 0.62501100 0.62501100 1
Al Al5 1 0.62501100 0.62501100 0.62501100 1
|
# generated using pymatgen
data_DyHoAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85501799
_cell_length_b 7.85501799
_cell_length_c 7.85501799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyHoAl4
_chemical_formula_sum 'Dy4 Ho4 Al16'
_cell_volume 484.66488215
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.75000000 0.25000000 0.25000000 1.0
Dy Dy1 1 0.75000000 0.75000000 0.75000000 1.0
Dy Dy2 1 0.25000000 0.25000000 0.75000000 1.0
Dy Dy3 1 0.25000000 0.75000000 0.25000000 1.0
Ho Ho4 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho5 1 0.00000000 0.50000000 0.50000000 1.0
Ho Ho6 1 0.50000000 0.00000000 0.50000000 1.0
Ho Ho7 1 0.50000000 0.50000000 0.00000000 1.0
Al Al8 1 0.62501067 0.12501067 0.87498933 1.0
Al Al9 1 0.87498933 0.87498933 0.37498933 1.0
Al Al10 1 0.87498933 0.12501067 0.62501067 1.0
Al Al11 1 0.62501067 0.87498933 0.12501067 1.0
Al Al12 1 0.62501067 0.62501067 0.37498933 1.0
Al Al13 1 0.87498933 0.37498933 0.87498933 1.0
Al Al14 1 0.87498933 0.62501067 0.12501067 1.0
Al Al15 1 0.62501067 0.37498933 0.62501067 1.0
Al Al16 1 0.12501067 0.12501067 0.37498933 1.0
Al Al17 1 0.37498933 0.87498933 0.87498933 1.0
Al Al18 1 0.37498933 0.12501067 0.12501067 1.0
Al Al19 1 0.12501067 0.87498933 0.62501067 1.0
Al Al20 1 0.12501067 0.62501067 0.87498933 1.0
Al Al21 1 0.37498933 0.37498933 0.37498933 1.0
Al Al22 1 0.37498933 0.62501067 0.62501067 1.0
Al Al23 1 0.12501067 0.37498933 0.12501067 1.0
|
[
[
4.810196501506892,
3.4013225650553296,
8.331504735000001
],
[
0,
0,
0
],
[
3.2068008744689283,
3.9683547823273266,
5.554336490000001
],
[
2.405032511401259,
1.7006113964633771,
4.165632949265467
],
[
2.405032511401259,
1.7006113964633771,
6.943040030734536
],
[
4.810337600604268,
1.7006113964633767,
5.554336490000001
]
] |
[
[
4.8101965015068915,
0,
2.7771682450000004
],
[
1.6033988338356306,
4.535096753407107,
2.7771682450000004
],
[
0,
0,
5.55433649
]
] |
[
66,
67,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.5144
| 0
| 0.000096
| 216
| 216
|
[
"Al",
"Dy",
"Ho"
] |
mp-1290806
|
mp-1290806
|
LiTiNiO4
|
# generated using pymatgen
data_LiTiNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79234077
_cell_length_b 5.92848230
_cell_length_c 5.79234487
_cell_angle_alpha 118.13317130
_cell_angle_beta 88.36727773
_cell_angle_gamma 61.46665581
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTiNiO4
_chemical_formula_sum 'Li2 Ti2 Ni2 O8'
_cell_volume 145.60426638
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.13099800 0.25001400 0.11901200 1
Li Li1 1 0.86900300 0.74998600 0.88098800 1
Ti Ti2 1 0.99999900 0.99999900 0.50000200 1
Ti Ti3 1 0.50000000 0.50000000 0.50000100 1
Ni Ni4 1 0.49999600 0.00000400 0.49999800 1
Ni Ni5 1 0.50000400 0.49999600 0.00000000 1
O O6 1 0.25385600 0.53574100 0.26854900 1
O O7 1 0.26718200 0.96426000 0.71041000 1
O O8 1 0.73281800 0.03574000 0.28958900 1
O O9 1 0.74614500 0.46425800 0.73145200 1
O O10 1 0.26068200 0.99155400 0.27511200 1
O O11 1 0.71643500 0.50846800 0.24778100 1
O O12 1 0.73931600 0.00844600 0.72488600 1
O O13 1 0.28356600 0.49153200 0.75222100 1
|
# generated using pymatgen
data_LiTiNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30748996
_cell_length_b 8.07406663
_cell_length_c 5.99098748
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.55814667
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTiNiO4
_chemical_formula_sum 'Li4 Ti4 Ni4 O16'
_cell_volume 291.20853332
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.61901200 0.75000000 1.0
Li Li1 1 0.50000000 0.38098800 0.25000000 1.0
Li Li2 1 0.00000000 0.11901200 0.75000000 1.0
Li Li3 1 0.00000000 0.88098800 0.25000000 1.0
Ti Ti4 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti5 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti6 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti7 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni8 1 0.75000000 0.75000000 0.50000000 1.0
Ni Ni9 1 0.75000000 0.25000000 0.00000000 1.0
Ni Ni10 1 0.25000000 0.25000000 0.50000000 1.0
Ni Ni11 1 0.25000000 0.75000000 0.00000000 1.0
O O12 1 0.77906100 0.48948800 0.03572700 1.0
O O13 1 0.22093900 0.48948800 0.46427300 1.0
O O14 1 0.77906100 0.51051200 0.53572700 1.0
O O15 1 0.22093900 0.51051200 0.96427300 1.0
O O16 1 0.01366200 0.26145000 0.49154000 1.0
O O17 1 0.98633800 0.26145000 0.00846000 1.0
O O18 1 0.98633800 0.73855000 0.50846000 1.0
O O19 1 0.01366200 0.73855000 0.99154000 1.0
O O20 1 0.27906100 0.98948800 0.03572700 1.0
O O21 1 0.72093900 0.98948800 0.46427300 1.0
O O22 1 0.27906100 0.01051200 0.53572700 1.0
O O23 1 0.72093900 0.01051200 0.96427300 1.0
O O24 1 0.51366200 0.76145000 0.49154000 1.0
O O25 1 0.48633800 0.76145000 0.00846000 1.0
O O26 1 0.48633800 0.23855000 0.50846000 1.0
O O27 1 0.51366200 0.23855000 0.99154000 1.0
|
[
[
1.7278806111492053,
0.6298774252805586,
0.0791157811570256
],
[
1.7135360593535924,
4.178273788292964,
0.35131237199603743
],
[
4.274696032467533,
2.404061182333121,
1.8138632918166138
],
[
-1.6665777058194744,
4.808146405422309,
0.19741073148565524
],
[
1.7206957817796966,
2.4041044556940427,
-2.7490345553363964
],
[
-0.8332830198819338,
2.4040563741819065,
1.5808198909039701
],
[
3.5879576425626984,
1.2846995390571367,
0.280293856978046
],
[
0.7591424642741565,
1.220549185565639,
4.382142163477125
],
[
2.682267431658332,
3.5876068361590976,
-3.951714045939017
],
[
-0.14654274689209112,
3.523442058213959,
0.1501366325932773
],
[
0.09441174273796366,
3.444761471755041,
3.2072394667827915
],
[
0.7143469083816854,
1.2534225154128409,
1.6789154024293993
],
[
3.346986270633285,
1.3633993581209083,
-2.776808653625448
],
[
2.7270730952798568,
3.5547190818582552,
-1.2484817155780439
]
] |
[
[
5.107990934910709,
0,
-2.7312341907412874
],
[
-1.6665793723988471,
4.808151213573523,
-2.7668491458555238
],
[
0,
0,
5.9285142209840656
]
] |
[
3,
3,
22,
22,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.342191
| 0.6869
| 0.047335
| 15
| 15
|
[
"Li",
"Ni",
"O",
"Ti"
] |
mp-1183100
|
mp-1183100
|
Ac3Cd
|
# generated using pymatgen
data_Ac3Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72701227
_cell_length_b 7.72701227
_cell_length_c 6.01933200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000232
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac3Cd
_chemical_formula_sum 'Ac6 Cd2'
_cell_volume 311.24481347
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.17386000 0.34772000 0.25000000 1
Ac Ac1 1 0.65228000 0.82614000 0.25000000 1
Ac Ac2 1 0.17386000 0.82614000 0.25000000 1
Ac Ac3 1 0.82614000 0.65228000 0.75000000 1
Ac Ac4 1 0.34772000 0.17386000 0.75000000 1
Ac Ac5 1 0.82614000 0.17386000 0.75000000 1
Cd Cd6 1 0.33333300 0.66666700 0.75000000 1
Cd Cd7 1 0.66666700 0.33333300 0.25000000 1
|
# generated using pymatgen
data_Ac3Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72701227
_cell_length_b 7.72701227
_cell_length_c 6.01933200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac3Cd
_chemical_formula_sum 'Ac6 Cd2'
_cell_volume 311.24482068
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.17386000 0.34772000 0.25000000 1.0
Ac Ac1 1 0.65228000 0.82614000 0.25000000 1.0
Ac Ac2 1 0.17386000 0.82614000 0.25000000 1.0
Ac Ac3 1 0.82614000 0.65228000 0.75000000 1.0
Ac Ac4 1 0.34772000 0.17386000 0.75000000 1.0
Ac Ac5 1 0.82614000 0.17386000 0.75000000 1.0
Cd Cd6 1 0.33333333 0.66666667 0.75000000 1.0
Cd Cd7 1 0.66666667 0.33333333 0.25000000 1.0
|
[
[
4.5144990000000025,
5.528354370097646,
-1.8483783812545687
],
[
4.514499000000002,
2.326868789273433,
9.421873252381391e-8
],
[
4.5144990000000025,
5.528354370097646,
1.848378828958832
],
[
1.5048330000000012,
1.1634343946367172,
5.711884787216067
],
[
1.5048330000000019,
4.364919975460931,
3.8635063117427664
],
[
1.5048330000000012,
1.1634343946367178,
2.0151275770026675
],
[
1.5048330000000025,
4.461192509822908,
1.8064099831281226e-7
],
[
4.514499000000002,
2.2305962549114553,
3.8635062253205
]
] |
[
[
6.019332,
0,
3.685777833402618e-16
],
[
2.5619973004493016e-15,
6.691788764734363,
-3.8635058640385034
],
[
0,
0,
7.727012270000001
]
] |
[
89,
89,
89,
89,
89,
89,
48,
48
] |
[
1,
1,
1
] | -0.024983
| 0
| 0.065255
| 194
| 194
|
[
"Ac",
"Cd"
] |
mp-20487
|
mp-20487
|
La3Ga
|
# generated using pymatgen
data_La3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93238100
_cell_length_b 4.93238100
_cell_length_c 4.93238100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Ga
_chemical_formula_sum 'La3 Ga1'
_cell_volume 119.99685076
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.50000000 0.50000000 1
La La1 1 0.50000000 0.50000000 0.00000000 1
La La2 1 0.50000000 0.00000000 0.50000000 1
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_La3Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93238100
_cell_length_b 4.93238100
_cell_length_c 4.93238100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Ga
_chemical_formula_sum 'La3 Ga1'
_cell_volume 119.99685076
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.50000000 0.50000000 1.0
La La1 1 0.50000000 0.50000000 0.00000000 1.0
La La2 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.5101061509563055e-16,
2.4661905,
2.4661905
],
[
2.4661905,
2.4661905,
3.020212301912611e-16
],
[
2.4661905,
0,
2.4661905
],
[
0,
0,
0
]
] |
[
[
4.932381,
0,
3.020212301912611e-16
],
[
-3.020212301912611e-16,
4.932381,
3.020212301912611e-16
],
[
0,
0,
4.932381
]
] |
[
57,
57,
57,
31
] |
[
1,
1,
1
] | -0.262223
| 0
| 0.045497
| 221
| 221
|
[
"La",
"Ga"
] |
mp-11040
|
mp-11040
|
EuZnSn
|
# generated using pymatgen
data_EuZnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80035000
_cell_length_b 7.81925700
_cell_length_c 8.11515600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuZnSn
_chemical_formula_sum 'Eu4 Zn4 Sn4'
_cell_volume 304.60376280
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.25000000 0.49661000 0.21128200 1
Eu Eu1 1 0.75000000 0.50339000 0.78871800 1
Eu Eu2 1 0.25000000 0.99661000 0.28871800 1
Eu Eu3 1 0.75000000 0.00339000 0.71128200 1
Zn Zn4 1 0.75000000 0.32075600 0.41687700 1
Zn Zn5 1 0.25000000 0.17924400 0.91687700 1
Zn Zn6 1 0.75000000 0.82075600 0.08312300 1
Zn Zn7 1 0.25000000 0.67924400 0.58312300 1
Sn Sn8 1 0.25000000 0.29186200 0.59082200 1
Sn Sn9 1 0.75000000 0.20813800 0.09082200 1
Sn Sn10 1 0.25000000 0.79186200 0.90917800 1
Sn Sn11 1 0.75000000 0.70813800 0.40917800 1
|
# generated using pymatgen
data_EuZnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80035000
_cell_length_b 7.81925700
_cell_length_c 8.11515600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuZnSn
_chemical_formula_sum 'Eu4 Zn4 Sn4'
_cell_volume 304.60376280
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.25000000 0.49661000 0.78871800 1.0
Eu Eu1 1 0.75000000 0.50339000 0.21128200 1.0
Eu Eu2 1 0.25000000 0.99661000 0.71128200 1.0
Eu Eu3 1 0.75000000 0.00339000 0.28871800 1.0
Zn Zn4 1 0.75000000 0.32075600 0.58312300 1.0
Zn Zn5 1 0.25000000 0.17924400 0.08312300 1.0
Zn Zn6 1 0.75000000 0.82075600 0.91687700 1.0
Zn Zn7 1 0.25000000 0.67924400 0.41687700 1.0
Sn Sn8 1 0.25000000 0.29186200 0.40917800 1.0
Sn Sn9 1 0.75000000 0.20813800 0.90917800 1.0
Sn Sn10 1 0.25000000 0.79186200 0.09082200 1.0
Sn Sn11 1 0.75000000 0.70813800 0.59082200 1.0
|
[
[
1.2000874999999998,
3.88312121877,
1.7145863899920004
],
[
3.6002624999999995,
3.9361357812300004,
6.400569610008001
],
[
1.2000874999999995,
7.7927497187700006,
2.3429916100080006
],
[
3.6002625,
0.02650728123,
5.7721643899920005
],
[
3.6002625,
2.508073598292,
3.3830218878120006
],
[
1.2000875,
1.401554901708,
7.440599887812001
],
[
3.6002624999999995,
6.417702098292001,
0.6745561121880007
],
[
1.2000874999999998,
5.311183401708,
4.7321341121880005
],
[
1.2000874999999998,
2.2821439865340003,
4.794612698232
],
[
3.6002625,
1.627484513466,
0.7370346982320004
],
[
1.2000874999999995,
6.191772486534,
7.378121301768002
],
[
3.6002624999999995,
5.5371130134660005,
3.3205433017680006
]
] |
[
[
4.80035,
0,
2.9393666311434984e-16
],
[
-4.787914028380268e-16,
7.819257,
4.787914028380268e-16
],
[
0,
0,
8.115156
]
] |
[
63,
63,
63,
63,
30,
30,
30,
30,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.542843
| 0
| 0
| 62
| 62
|
[
"Eu",
"Sn",
"Zn"
] |
mp-12890
|
mp-12890
|
HfU3Sb5
|
# generated using pymatgen
data_HfU3Sb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.22976838
_cell_length_b 9.22976838
_cell_length_c 6.18156800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000274
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfU3Sb5
_chemical_formula_sum 'Hf2 U6 Sb10'
_cell_volume 456.04833671
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.50000000 1
Hf Hf1 1 0.00000000 0.00000000 0.00000000 1
U U2 1 0.38730400 0.00000000 0.75000000 1
U U3 1 0.38730400 0.38730400 0.25000000 1
U U4 1 0.00000000 0.61269600 0.25000000 1
U U5 1 0.00000000 0.38730400 0.75000000 1
U U6 1 0.61269600 0.61269600 0.75000000 1
U U7 1 0.61269600 0.00000000 0.25000000 1
Sb Sb8 1 0.33333300 0.66666700 0.50000000 1
Sb Sb9 1 0.66666700 0.33333300 0.00000000 1
Sb Sb10 1 0.66666700 0.33333300 0.50000000 1
Sb Sb11 1 0.33333300 0.66666700 0.00000000 1
Sb Sb12 1 0.73002600 0.00000000 0.75000000 1
Sb Sb13 1 0.73002600 0.73002600 0.25000000 1
Sb Sb14 1 0.00000000 0.26997400 0.25000000 1
Sb Sb15 1 0.00000000 0.73002600 0.75000000 1
Sb Sb16 1 0.26997400 0.00000000 0.25000000 1
Sb Sb17 1 0.26997400 0.26997400 0.75000000 1
|
# generated using pymatgen
data_HfU3Sb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.22976838
_cell_length_b 9.22976838
_cell_length_c 6.18156800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfU3Sb5
_chemical_formula_sum 'Hf2 U6 Sb10'
_cell_volume 456.04834910
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.00000000 0.00000000 0.50000000 1.0
Hf Hf1 1 0.00000000 0.00000000 0.00000000 1.0
U U2 1 0.38730400 0.00000000 0.75000000 1.0
U U3 1 0.38730400 0.38730400 0.25000000 1.0
U U4 1 0.00000000 0.61269600 0.25000000 1.0
U U5 1 0.00000000 0.38730400 0.75000000 1.0
U U6 1 0.61269600 0.61269600 0.75000000 1.0
U U7 1 0.61269600 0.00000000 0.25000000 1.0
Sb Sb8 1 0.33333333 0.66666667 0.50000000 1.0
Sb Sb9 1 0.66666667 0.33333333 0.00000000 1.0
Sb Sb10 1 0.66666667 0.33333333 0.50000000 1.0
Sb Sb11 1 0.33333333 0.66666667 0.00000000 1.0
Sb Sb12 1 0.73002600 0.00000000 0.75000000 1.0
Sb Sb13 1 0.73002600 0.73002600 0.25000000 1.0
Sb Sb14 1 0.00000000 0.26997400 0.25000000 1.0
Sb Sb15 1 0.00000000 0.73002600 0.75000000 1.0
Sb Sb16 1 0.26997400 0.00000000 0.25000000 1.0
Sb Sb17 1 0.26997400 0.26997400 0.75000000 1.0
|
[
[
3.090784,
0,
1.8925593662279265e-16
],
[
0,
0,
0
],
[
1.5453920000000019,
4.89741004118168,
2.8275213178802954
],
[
4.6361760000000025,
4.897410041181681,
6.4022475305278155
],
[
4.636176000000001,
4.799945416215104e-16,
5.65504216735248
],
[
1.545392,
1.525779488197155e-16,
3.57472621264752
],
[
1.5453920000000019,
3.0958036262515662,
7.442405421723831
],
[
4.636176000000002,
3.0958036262515654,
1.7873632543713518
],
[
3.0907840000000024,
5.3288091116221645,
2.548344322000949e-7
],
[
1.0200855883656671e-15,
2.6644045558110823,
4.614884317417214
],
[
3.090784000000001,
2.6644045558110823,
4.614884317417215
],
[
2.0401711767313343e-15,
5.3288091116221645,
2.548344322000949e-7
],
[
1.545392000000001,
2.157959866651624,
1.2458988475090653
],
[
4.636176000000002,
2.157959866651624,
7.983869738886945
],
[
4.636176000000003,
7.9932136674332455,
-2.123086319126231
],
[
1.545392,
6.171939222486836e-17,
6.737970891377879
],
[
4.636176000000003,
5.835253800781623,
3.368985724742582
],
[
1.5453920000000023,
5.835253800781623,
5.8607832133647015
]
] |
[
[
6.181568,
0,
3.785118732455853e-16
],
[
3.060256765097001e-15,
7.9932136674332455,
-4.614883807748351
],
[
0,
0,
9.22976838
]
] |
[
72,
72,
92,
92,
92,
92,
92,
92,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.507251
| 0
| 0
| 193
| 193
|
[
"Hf",
"Sb",
"U"
] |
mp-1078775
|
mp-1078775
|
Nd(CrB3)2
|
# generated using pymatgen
data_Nd(CrB3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53266265
_cell_length_b 5.53266265
_cell_length_c 5.53266265
_cell_angle_alpha 147.39413511
_cell_angle_beta 107.19355415
_cell_angle_gamma 82.06799469
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(CrB3)2
_chemical_formula_sum 'Nd1 Cr2 B6'
_cell_volume 85.12942192
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.00000000 0.50000000 1
Cr Cr1 1 0.84618000 0.84618000 0.00000000 1
Cr Cr2 1 0.15382000 0.15382000 0.00000000 1
B B3 1 0.13936600 0.50000000 0.63936600 1
B B4 1 0.86063400 0.50000000 0.36063400 1
B B5 1 0.43308200 0.69753400 0.73554800 1
B B6 1 0.03801300 0.30246600 0.73554800 1
B B7 1 0.96198700 0.69753400 0.26445200 1
B B8 1 0.56691800 0.30246600 0.26445200 1
|
# generated using pymatgen
data_Nd(CrB3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10621200
_cell_length_b 6.56687400
_cell_length_c 8.34679800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(CrB3)2
_chemical_formula_sum 'Nd2 Cr4 B12'
_cell_volume 170.25884386
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.00000000 0.50000000 1.0
Nd Nd1 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr2 1 0.00000000 0.00000000 0.15382000 1.0
Cr Cr3 1 0.00000000 0.00000000 0.84618000 1.0
Cr Cr4 1 0.50000000 0.50000000 0.65382000 1.0
Cr Cr5 1 0.50000000 0.50000000 0.34618000 1.0
B B6 1 0.00000000 0.36063400 0.50000000 1.0
B B7 1 0.00000000 0.63936600 0.50000000 1.0
B B8 1 0.00000000 0.26445200 0.30246600 1.0
B B9 1 0.00000000 0.26445200 0.69753400 1.0
B B10 1 0.00000000 0.73554800 0.30246600 1.0
B B11 1 0.00000000 0.73554800 0.69753400 1.0
B B12 1 0.50000000 0.86063400 0.00000000 1.0
B B13 1 0.50000000 0.13936600 0.00000000 1.0
B B14 1 0.50000000 0.76445200 0.80246600 1.0
B B15 1 0.50000000 0.76445200 0.19753400 1.0
B B16 1 0.50000000 0.23554800 0.80246600 1.0
B B17 1 0.50000000 0.23554800 0.19753400 1.0
|
[
[
3.5512335079621526,
2.5805231861154896,
4.456023350046682
],
[
2.698058367311653,
0.7938721529765689,
1.8404379161949256
],
[
1.4230945569533957,
4.36717421925441,
6.199645897601106
],
[
1.649511824574567,
0.7192743887123425,
5.425506308431435
],
[
2.4716410996904816,
4.441771983518637,
2.6145775053645965
],
[
2.122897776994124,
0.19619201679398862,
3.806960115001974
],
[
1.3953868480362983,
2.2351562849785362,
6.29437534072308
],
[
2.72576607622875,
2.925890087252442,
1.745708473072953
],
[
1.998255147270924,
4.964854355436991,
4.233123698794059
]
] |
[
[
2.9813140916592564,
0,
0.8719628862973319
],
[
1.1398388326057918,
5.161046372230978,
1.6354582776917135
],
[
0,
0,
5.532662649806987
]
] |
[
60,
24,
24,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.532245
| 0
| 0.014756
| 71
| 71
|
[
"B",
"Cr",
"Nd"
] |
mp-8689
|
mp-8689
|
V4GeSe8
|
# generated using pymatgen
data_V4GeSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24558177
_cell_length_b 7.24558177
_cell_length_c 7.24558177
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V4GeSe8
_chemical_formula_sum 'V4 Ge1 Se8'
_cell_volume 268.97058496
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.60218000 0.60218000 0.19346000 1
V V1 1 0.60218000 0.60218000 0.60218000 1
V V2 1 0.19346000 0.60218000 0.60218000 1
V V3 1 0.60218000 0.19346000 0.60218000 1
Ge Ge4 1 0.00000000 0.00000000 0.00000000 1
Se Se5 1 0.36872300 0.36872300 0.36872300 1
Se Se6 1 0.89383100 0.36872300 0.36872300 1
Se Se7 1 0.36872300 0.89383100 0.36872300 1
Se Se8 1 0.36872300 0.36872300 0.89383100 1
Se Se9 1 0.86068100 0.86068100 0.86068100 1
Se Se10 1 0.41795700 0.86068100 0.86068100 1
Se Se11 1 0.86068100 0.41795700 0.86068100 1
Se Se12 1 0.86068100 0.86068100 0.41795700 1
|
# generated using pymatgen
data_V4GeSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.24680001
_cell_length_b 10.24680001
_cell_length_c 10.24680001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V4GeSe8
_chemical_formula_sum 'V16 Ge4 Se32'
_cell_volume 1075.88234187
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.60218000 0.10218000 0.89782000 1.0
V V1 1 0.60218000 0.89782000 0.10218000 1.0
V V2 1 0.89782000 0.10218000 0.60218000 1.0
V V3 1 0.89782000 0.89782000 0.39782000 1.0
V V4 1 0.60218000 0.60218000 0.39782000 1.0
V V5 1 0.60218000 0.39782000 0.60218000 1.0
V V6 1 0.89782000 0.60218000 0.10218000 1.0
V V7 1 0.89782000 0.39782000 0.89782000 1.0
V V8 1 0.10218000 0.10218000 0.39782000 1.0
V V9 1 0.10218000 0.89782000 0.60218000 1.0
V V10 1 0.39782000 0.10218000 0.10218000 1.0
V V11 1 0.39782000 0.89782000 0.89782000 1.0
V V12 1 0.10218000 0.60218000 0.89782000 1.0
V V13 1 0.10218000 0.39782000 0.10218000 1.0
V V14 1 0.39782000 0.60218000 0.60218000 1.0
V V15 1 0.39782000 0.39782000 0.39782000 1.0
Ge Ge16 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge17 1 0.00000000 0.50000000 0.50000000 1.0
Ge Ge18 1 0.50000000 0.00000000 0.50000000 1.0
Ge Ge19 1 0.50000000 0.50000000 0.00000000 1.0
Se Se20 1 0.86872300 0.13127700 0.36872300 1.0
Se Se21 1 0.63127700 0.86872300 0.86872300 1.0
Se Se22 1 0.63127700 0.13127700 0.13127700 1.0
Se Se23 1 0.86872300 0.86872300 0.63127700 1.0
Se Se24 1 0.86068100 0.63931900 0.36068100 1.0
Se Se25 1 0.63931900 0.86068100 0.36068100 1.0
Se Se26 1 0.63931900 0.63931900 0.13931900 1.0
Se Se27 1 0.86068100 0.86068100 0.13931900 1.0
Se Se28 1 0.86872300 0.63127700 0.86872300 1.0
Se Se29 1 0.63127700 0.36872300 0.36872300 1.0
Se Se30 1 0.63127700 0.63127700 0.63127700 1.0
Se Se31 1 0.86872300 0.36872300 0.13127700 1.0
Se Se32 1 0.86068100 0.13931900 0.86068100 1.0
Se Se33 1 0.63931900 0.36068100 0.86068100 1.0
Se Se34 1 0.63931900 0.13931900 0.63931900 1.0
Se Se35 1 0.86068100 0.36068100 0.63931900 1.0
Se Se36 1 0.36872300 0.13127700 0.86872300 1.0
Se Se37 1 0.13127700 0.86872300 0.36872300 1.0
Se Se38 1 0.13127700 0.13127700 0.63127700 1.0
Se Se39 1 0.36872300 0.86872300 0.13127700 1.0
Se Se40 1 0.36068100 0.63931900 0.86068100 1.0
Se Se41 1 0.13931900 0.86068100 0.86068100 1.0
Se Se42 1 0.13931900 0.63931900 0.63931900 1.0
Se Se43 1 0.36068100 0.86068100 0.63931900 1.0
Se Se44 1 0.36872300 0.63127700 0.36872300 1.0
Se Se45 1 0.13127700 0.36872300 0.86872300 1.0
Se Se46 1 0.13127700 0.63127700 0.13127700 1.0
Se Se47 1 0.36872300 0.36872300 0.63127700 1.0
Se Se48 1 0.36068100 0.13931900 0.36068100 1.0
Se Se49 1 0.13931900 0.36068100 0.36068100 1.0
Se Se50 1 0.13931900 0.13931900 0.13931900 1.0
Se Se51 1 0.36068100 0.36068100 0.13931900 1.0
|
[
[
4.183238585344947,
4.771484786162733,
7.245581770000001
],
[
5.893011859947133,
2.353500232637263,
7.24558177
],
[
3.3283519480438533,
2.353500232637263,
8.7262888605172
],
[
3.3283519480438533,
2.353500232637264,
5.7648746794828005
],
[
0,
0,
0
],
[
1.9865865382716317,
3.734630150215056,
7.24558177
],
[
5.281564608881602,
3.734630150215056,
5.343225293959422
],
[
5.281564608881603,
3.734630150215056,
9.147938246040582
],
[
4.183238585344947,
0.6280950334293542,
7.24558177
],
[
3.943639412130727,
0.8242101928278909,
3.622790885
],
[
1.1656092329433452,
0.8242101928278902,
5.226687356770741
],
[
1.1656092329433452,
0.8242101928278902,
2.018894413229262
],
[
2.0916192926724726,
3.4433621635535934,
3.622790885000001
]
] |
[
[
6.274857878017419,
0,
3.6227908849999992
],
[
2.0916192926724726,
5.91599274203726,
3.6227908850000006
],
[
0,
0,
7.245581769999999
]
] |
[
23,
23,
23,
23,
32,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.94525
| 0
| 0
| 216
| 216
|
[
"V",
"Ge",
"Se"
] |
mp-1214889
|
mp-1214889
|
Al11Re4
|
# generated using pymatgen
data_Al11Re4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17827500
_cell_length_b 5.19082961
_cell_length_c 9.00301606
_cell_angle_alpha 105.20044406
_cell_angle_beta 90.09126709
_cell_angle_gamma 99.74886414
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al11Re4
_chemical_formula_sum 'Al11 Re4'
_cell_volume 229.88899710
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.81166100 0.27570000 0.63139000 1
Al Al1 1 0.18833900 0.72430000 0.36861000 1
Al Al2 1 0.14516400 0.45954800 0.87205300 1
Al Al3 1 0.85483600 0.54045200 0.12794700 1
Al Al4 1 0.00000000 0.00000000 0.00000000 1
Al Al5 1 0.50159600 0.09691100 0.87104700 1
Al Al6 1 0.49840400 0.90308900 0.12895300 1
Al Al7 1 0.56971000 0.32246000 0.37688100 1
Al Al8 1 0.43029000 0.67754000 0.62311900 1
Al Al9 1 0.93710700 0.81705300 0.67253300 1
Al Al10 1 0.06289300 0.18294700 0.32746700 1
Re Re11 1 0.28386100 0.15365100 0.60338700 1
Re Re12 1 0.71613900 0.84634900 0.39661300 1
Re Re13 1 0.66278600 0.61192600 0.86807400 1
Re Re14 1 0.33721400 0.38807400 0.13192600 1
|
# generated using pymatgen
data_Al11Re4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17827500
_cell_length_b 5.19082961
_cell_length_c 9.00301606
_cell_angle_alpha 105.20044406
_cell_angle_beta 90.09126709
_cell_angle_gamma 99.74886414
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al11Re4
_chemical_formula_sum 'Al11 Re4'
_cell_volume 229.88899706
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.81166100 0.27570000 0.63139000 1.0
Al Al1 1 0.18833900 0.72430000 0.36861000 1.0
Al Al2 1 0.14516400 0.45954800 0.87205300 1.0
Al Al3 1 0.85483600 0.54045200 0.12794700 1.0
Al Al4 1 0.00000000 0.00000000 0.00000000 1.0
Al Al5 1 0.50159600 0.09691100 0.87104700 1.0
Al Al6 1 0.49840400 0.90308900 0.12895300 1.0
Al Al7 1 0.56971000 0.32246000 0.37688100 1.0
Al Al8 1 0.43029000 0.67754000 0.62311900 1.0
Al Al9 1 0.93710700 0.81705300 0.67253300 1.0
Al Al10 1 0.06289300 0.18294700 0.32746700 1.0
Re Re11 1 0.28386100 0.15365100 0.60338700 1.0
Re Re12 1 0.71613900 0.84634900 0.39661300 1.0
Re Re13 1 0.66278600 0.61192600 0.86807400 1.0
Re Re14 1 0.33721400 0.38807400 0.13192600 1.0
|
[
[
3.9600704131594275,
1.3595098773525478,
5.302486590097012
],
[
0.3370659195487048,
3.571610461249367,
2.331262766049127
],
[
0.3467756651968575,
2.2660864893638326,
7.224456594444227
],
[
3.9503606675112755,
2.6650338492380823,
0.4092927617019111
],
[
0,
0,
0
],
[
2.5120073389001694,
0.4778798031342501,
7.706015068577784
],
[
1.7851289938079637,
4.453240535467664,
-0.07226571243164467
],
[
2.665981451264316,
1.5900890643855734,
2.949492505624642
],
[
1.6311548814438166,
3.3410312742163413,
4.684256850521497
],
[
4.132659970192805,
4.02898666601571,
4.935071662812863
],
[
0.16447636251532857,
0.9021336725862045,
2.698677693333276
],
[
1.3345216269808229,
0.7576715711465228,
5.220839612139106
],
[
2.9626147057273093,
4.173448767455392,
2.4129097440070324
],
[
2.892896179899487,
3.017480744319315,
6.976974746068376
],
[
1.4042401528086454,
1.9136395942825992,
0.6567746100777632
]
] |
[
[
5.178268430411533,
0,
-0.008248528855418335
],
[
-0.8811320977034004,
4.9311203386019145,
-1.361018174998443
],
[
0,
0,
9.00301606
]
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
75,
75,
75,
75
] |
[
1,
1,
1
] | -0.341599
| 0
| 0
| 2
| 2
|
[
"Al",
"Re"
] |
mp-12271
|
mp-12271
|
MgSeO3
|
# generated using pymatgen
data_MgSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07224800
_cell_length_b 5.98990100
_cell_length_c 7.77857900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSeO3
_chemical_formula_sum 'Mg4 Se4 O12'
_cell_volume 236.33083580
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.00000000 0.00000000 1
Mg Mg1 1 0.00000000 0.50000000 0.00000000 1
Mg Mg2 1 0.00000000 0.50000000 0.50000000 1
Mg Mg3 1 0.50000000 0.00000000 0.50000000 1
Se Se4 1 0.98191700 0.02197200 0.25000000 1
Se Se5 1 0.48191700 0.47802800 0.75000000 1
Se Se6 1 0.51808300 0.52197200 0.25000000 1
Se Se7 1 0.01808300 0.97802800 0.75000000 1
O O8 1 0.85933900 0.18313700 0.42131700 1
O O9 1 0.35933900 0.31686300 0.57868300 1
O O10 1 0.64066100 0.68313700 0.07868300 1
O O11 1 0.14066100 0.81686300 0.92131700 1
O O12 1 0.14066100 0.81686300 0.57868300 1
O O13 1 0.64066100 0.68313700 0.42131700 1
O O14 1 0.35933900 0.31686300 0.92131700 1
O O15 1 0.85933900 0.18313700 0.07868300 1
O O16 1 0.32141600 0.07102500 0.25000000 1
O O17 1 0.82141600 0.42897500 0.75000000 1
O O18 1 0.17858400 0.57102500 0.25000000 1
O O19 1 0.67858400 0.92897500 0.75000000 1
|
# generated using pymatgen
data_MgSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07224800
_cell_length_b 5.98990100
_cell_length_c 7.77857900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSeO3
_chemical_formula_sum 'Mg4 Se4 O12'
_cell_volume 236.33083580
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg2 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg3 1 0.50000000 0.00000000 0.50000000 1.0
Se Se4 1 0.98191700 0.02197200 0.25000000 1.0
Se Se5 1 0.48191700 0.47802800 0.75000000 1.0
Se Se6 1 0.51808300 0.52197200 0.25000000 1.0
Se Se7 1 0.01808300 0.97802800 0.75000000 1.0
O O8 1 0.85933900 0.18313700 0.42131700 1.0
O O9 1 0.35933900 0.31686300 0.57868300 1.0
O O10 1 0.64066100 0.68313700 0.07868300 1.0
O O11 1 0.14066100 0.81686300 0.92131700 1.0
O O12 1 0.14066100 0.81686300 0.57868300 1.0
O O13 1 0.64066100 0.68313700 0.42131700 1.0
O O14 1 0.35933900 0.31686300 0.92131700 1.0
O O15 1 0.85933900 0.18313700 0.07868300 1.0
O O16 1 0.32141600 0.07102500 0.25000000 1.0
O O17 1 0.82141600 0.42897500 0.75000000 1.0
O O18 1 0.17858400 0.57102500 0.25000000 1.0
O O19 1 0.67858400 0.92897500 0.75000000 1.0
|
[
[
2.536124,
0,
1.552928069420391e-16
],
[
-1.8338782717148825e-16,
2.9949505,
1.8338782717148825e-16
],
[
-1.8338782717148825e-16,
2.9949505,
3.8892895
],
[
2.536124,
0,
3.8892895
],
[
4.980526539416,
0.131610104772,
1.9446447500000001
],
[
2.444402539416,
2.863340395228,
5.83393425
],
[
2.627845460584,
3.1265606047719996,
1.9446447500000004
],
[
0.09172146058399963,
5.8582908952279995,
5.83393425
],
[
4.3587805240719995,
1.0969724994369998,
3.2772475685430003
],
[
1.8226565240719999,
1.897978000563,
4.501331431456999
],
[
3.249591475928,
4.091922999437,
0.6120419314570005
],
[
0.7134674759279998,
4.892928500562999,
7.1665370685430005
],
[
0.7134674759279998,
4.892928500562999,
4.501331431456999
],
[
3.249591475928,
4.091922999437,
3.2772475685430003
],
[
1.8226565240719999,
1.897978000563,
7.1665370685430005
],
[
4.3587805240719995,
1.0969724994369998,
0.6120419314570004
],
[
1.6303016631679998,
0.42543271852500003,
1.9446447500000001
],
[
4.166425663168,
2.5695177814749997,
5.83393425
],
[
0.9058223368319998,
3.420383218525,
1.9446447500000001
],
[
3.4419463368319994,
5.5644682814749995,
5.83393425
]
] |
[
[
5.072248,
0,
3.105856138840782e-16
],
[
-3.667756543429765e-16,
5.989901,
3.667756543429765e-16
],
[
0,
0,
7.778579
]
] |
[
12,
12,
12,
12,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.030774
| 4.0775
| 0
| 62
| 62
|
[
"Mg",
"O",
"Se"
] |
mp-1187522
|
mp-1187522
|
YbSmCd2
|
# generated using pymatgen
data_YbSmCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.38023691
_cell_length_b 5.38023691
_cell_length_c 5.38023691
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbSmCd2
_chemical_formula_sum 'Yb1 Sm1 Cd2'
_cell_volume 110.12583126
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Sm Sm1 1 0.50000000 0.50000000 0.50000000 1
Cd Cd2 1 0.75000000 0.75000000 0.75000000 1
Cd Cd3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_YbSmCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60880401
_cell_length_b 7.60880401
_cell_length_c 7.60880401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbSmCd2
_chemical_formula_sum 'Yb4 Sm4 Cd8'
_cell_volume 440.50332624
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb2 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb3 1 0.50000000 0.50000000 0.00000000 1.0
Sm Sm4 1 0.00000000 0.50000000 0.00000000 1.0
Sm Sm5 1 0.00000000 0.00000000 0.50000000 1.0
Sm Sm6 1 0.50000000 0.50000000 0.50000000 1.0
Sm Sm7 1 0.50000000 0.00000000 0.00000000 1.0
Cd Cd8 1 0.75000000 0.25000000 0.25000000 1.0
Cd Cd9 1 0.75000000 0.25000000 0.75000000 1.0
Cd Cd10 1 0.75000000 0.75000000 0.75000000 1.0
Cd Cd11 1 0.75000000 0.75000000 0.25000000 1.0
Cd Cd12 1 0.25000000 0.25000000 0.75000000 1.0
Cd Cd13 1 0.25000000 0.25000000 0.25000000 1.0
Cd Cd14 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
3.106281228292462,
2.1964725207980753,
5.380236910000001
],
[
1.5531406141462316,
1.0982362603990365,
2.690118455000001
],
[
4.659421842438691,
3.2947087811971136,
8.070355365
]
] |
[
[
4.65942184243869,
0,
2.6901184550000004
],
[
1.55314061414623,
4.392945041596152,
2.690118455
],
[
0,
0,
5.380236909999999
]
] |
[
70,
62,
48,
48
] |
[
1,
1,
1
] | -0.370071
| 0
| 0
| 225
| 225
|
[
"Cd",
"Sm",
"Yb"
] |
mp-570670
|
mp-570670
|
YOs2
|
# generated using pymatgen
data_YOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33459183
_cell_length_b 5.33459183
_cell_length_c 8.84356200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999795
_symmetry_Int_Tables_number 1
_chemical_formula_structural YOs2
_chemical_formula_sum 'Y4 Os8'
_cell_volume 217.95169825
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.33333300 0.66666700 0.43543000 1
Y Y1 1 0.66666700 0.33333300 0.56457000 1
Y Y2 1 0.66666700 0.33333300 0.93543000 1
Y Y3 1 0.33333300 0.66666700 0.06457000 1
Os Os4 1 0.00000000 0.00000000 0.50000000 1
Os Os5 1 0.00000000 0.00000000 0.00000000 1
Os Os6 1 0.82754700 0.17245300 0.25000000 1
Os Os7 1 0.82754700 0.65509400 0.25000000 1
Os Os8 1 0.34490600 0.17245300 0.25000000 1
Os Os9 1 0.17245300 0.82754700 0.75000000 1
Os Os10 1 0.17245300 0.34490600 0.75000000 1
Os Os11 1 0.65509400 0.82754700 0.75000000 1
|
# generated using pymatgen
data_YOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33459183
_cell_length_b 5.33459183
_cell_length_c 8.84356200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YOs2
_chemical_formula_sum 'Y4 Os8'
_cell_volume 217.95169336
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.33333333 0.66666667 0.43543000 1.0
Y Y1 1 0.66666667 0.33333333 0.56457000 1.0
Y Y2 1 0.66666667 0.33333333 0.93543000 1.0
Y Y3 1 0.33333333 0.66666667 0.06457000 1.0
Os Os4 1 0.00000000 0.00000000 0.50000000 1.0
Os Os5 1 0.00000000 0.00000000 0.00000000 1.0
Os Os6 1 0.82754700 0.17245300 0.25000000 1.0
Os Os7 1 0.82754700 0.65509400 0.25000000 1.0
Os Os8 1 0.34490600 0.17245300 0.25000000 1.0
Os Os9 1 0.17245300 0.82754700 0.75000000 1.0
Os Os10 1 0.17245300 0.34490600 0.75000000 1.0
Os Os11 1 0.65509400 0.82754700 0.75000000 1.0
|
[
[
2.667295997648135,
1.5399639986279976,
4.9928097983400015
],
[
-1.1596128500137682e-15,
3.079927997255995,
3.8507522016600007
],
[
-1.1596128500137682e-15,
3.079927997255995,
0.5710287983400009
],
[
2.667295997648135,
1.5399639986279976,
8.272533201660002
],
[
0,
0,
4.421781
],
[
0,
0,
0
],
[
-5.685841507383449e-16,
1.5934284687323639,
6.632671500000001
],
[
-1.2873464076008956,
3.823177761517809,
6.632671500000001
],
[
1.2873464076008925,
3.82317776151781,
6.632671500000002
],
[
2.6672959976481345,
3.0264635271516283,
2.2108905000000014
],
[
3.954642405249029,
0.796714234366182,
2.2108905000000005
],
[
1.3799495900472414,
0.7967142343661826,
2.2108905000000005
]
] |
[
[
5.334591995296271,
0,
1.5111669226216286e-15
],
[
-2.667295997648137,
4.619891995883992,
3.2664954046835606e-16
],
[
0,
0,
8.843562
]
] |
[
39,
39,
39,
39,
76,
76,
76,
76,
76,
76,
76,
76
] |
[
1,
1,
1
] | -0.296037
| 0
| 0
| 194
| 194
|
[
"Y",
"Os"
] |
mp-636232
|
mp-636232
|
CeInAu2
|
# generated using pymatgen
data_CeInAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05368227
_cell_length_b 5.05368227
_cell_length_c 5.05368227
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeInAu2
_chemical_formula_sum 'Ce1 In1 Au2'
_cell_volume 91.26595505
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.50000000 0.50000000 0.50000000 1
Au Au2 1 0.25000000 0.25000000 0.25000000 1
Au Au3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_CeInAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14698601
_cell_length_b 7.14698601
_cell_length_c 7.14698601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeInAu2
_chemical_formula_sum 'Ce4 In4 Au8'
_cell_volume 365.06382113
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.00000000 0.50000000 0.50000000 1.0
Ce Ce2 1 0.50000000 0.00000000 0.50000000 1.0
Ce Ce3 1 0.50000000 0.50000000 0.00000000 1.0
In In4 1 0.00000000 0.50000000 0.00000000 1.0
In In5 1 0.00000000 0.00000000 0.50000000 1.0
In In6 1 0.50000000 0.50000000 0.50000000 1.0
In In7 1 0.50000000 0.00000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.75000000 1.0
Au Au9 1 0.75000000 0.25000000 0.25000000 1.0
Au Au10 1 0.75000000 0.75000000 0.25000000 1.0
Au Au11 1 0.75000000 0.75000000 0.75000000 1.0
Au Au12 1 0.25000000 0.25000000 0.25000000 1.0
Au Au13 1 0.25000000 0.25000000 0.75000000 1.0
Au Au14 1 0.25000000 0.75000000 0.75000000 1.0
Au Au15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.9177448189833384,
2.063157147275034,
5.053682269999999
],
[
4.376617228475008,
3.0947357209125514,
7.580523404999999
],
[
1.4588724094916692,
1.0315785736375165,
2.526841134999999
]
] |
[
[
4.376617228475009,
0,
2.5268411349999997
],
[
1.4588724094916685,
4.1263142945500695,
2.5268411349999993
],
[
0,
0,
5.0536822699999995
]
] |
[
58,
49,
79,
79
] |
[
1,
1,
1
] | -0.636181
| 0
| 0
| 225
| 225
|
[
"Au",
"Ce",
"In"
] |
mp-1220500
|
mp-1220500
|
NbAlNi
|
# generated using pymatgen
data_NbAlNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93326101
_cell_length_b 4.93411155
_cell_length_c 7.99431600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 61.24898172
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbAlNi
_chemical_formula_sum 'Nb4 Al4 Ni4'
_cell_volume 170.60210840
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.33383300 0.33384100 0.55117600 1
Nb Nb1 1 0.66272100 0.66273300 0.42889400 1
Nb Nb2 1 0.66272100 0.66273300 0.07110600 1
Nb Nb3 1 0.33383300 0.33384100 0.94882400 1
Al Al4 1 0.99235700 0.99244300 0.48744300 1
Al Al5 1 0.99235700 0.99244300 0.01255700 1
Al Al6 1 0.83445900 0.35028300 0.75000000 1
Al Al7 1 0.35028400 0.83445300 0.75000000 1
Ni Ni8 1 0.83866900 0.83864900 0.75000000 1
Ni Ni9 1 0.17428700 0.65336300 0.25000000 1
Ni Ni10 1 0.65345600 0.17420900 0.25000000 1
Ni Ni11 1 0.17102300 0.17101100 0.25000000 1
|
# generated using pymatgen
data_NbAlNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02653130
_cell_length_b 8.49111447
_cell_length_c 7.99431600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbAlNi
_chemical_formula_sum 'Nb8 Al8 Ni8'
_cell_volume 341.20422372
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.33384100 0.30117600 1.0
Nb Nb1 1 0.00000000 0.66273100 0.17889400 1.0
Nb Nb2 1 0.00000000 0.66273100 0.82110600 1.0
Nb Nb3 1 0.00000000 0.33384100 0.69882400 1.0
Nb Nb4 1 0.50000000 0.83384100 0.30117600 1.0
Nb Nb5 1 0.50000000 0.16273100 0.17889400 1.0
Nb Nb6 1 0.50000000 0.16273100 0.82110600 1.0
Nb Nb7 1 0.50000000 0.83384100 0.69882400 1.0
Al Al8 1 0.00000000 0.99240400 0.23744300 1.0
Al Al9 1 0.00000000 0.99240400 0.76255700 1.0
Al Al10 1 0.24209200 0.59237500 0.50000000 1.0
Al Al11 1 0.75790800 0.59237500 0.50000000 1.0
Al Al12 1 0.50000000 0.49240400 0.23744300 1.0
Al Al13 1 0.50000000 0.49240400 0.76255700 1.0
Al Al14 1 0.74209200 0.09237500 0.50000000 1.0
Al Al15 1 0.25790800 0.09237500 0.50000000 1.0
Ni Ni16 1 0.00000000 0.83866300 0.50000000 1.0
Ni Ni17 1 0.76046600 0.41382900 0.00000000 1.0
Ni Ni18 1 0.23953400 0.41382900 0.00000000 1.0
Ni Ni19 1 0.00000000 0.17102100 0.00000000 1.0
Ni Ni20 1 0.50000000 0.33866300 0.50000000 1.0
Ni Ni21 1 0.26046600 0.91382900 0.00000000 1.0
Ni Ni22 1 0.73953400 0.91382900 0.00000000 1.0
Ni Ni23 1 0.50000000 0.67102100 0.00000000 1.0
|
[
[
2.494061120313462,
1.4441378882461582,
3.5880408843840015
],
[
0.09100181213900121,
2.866867266426356,
4.565601833496001
],
[
0.09100181213900121,
2.866867266426356,
7.425872166504001
],
[
2.494061120313462,
1.4441378882461582,
0.4091171156160012
],
[
-2.317688958491556,
4.293135169810425,
4.097542626012001
],
[
-2.317688958491556,
4.293135169810425,
7.893931373988001
],
[
-0.01467988347896231,
1.5152631100090432,
1.9985790000000003
],
[
1.2247870057386627,
3.609698009713221,
1.9985790000000005
],
[
-1.1945021616200366,
3.62784917322843,
1.9985790000000003
],
[
2.522812314156941,
2.826334282122851,
5.995737000000001
],
[
1.2961367106866706,
0.7535977227886178,
5.995737
],
[
3.6836945260515357,
0.7397637330551482,
5.995737000000001
]
] |
[
[
4.93326101,
0,
3.0207511526274695e-16
],
[
-2.373329120555019,
4.325825432604618,
3.021271958171742e-16
],
[
0,
0,
7.994316
]
] |
[
41,
41,
41,
41,
13,
13,
13,
13,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.42802
| 0
| 0.012082
| 38
| 38
|
[
"Al",
"Nb",
"Ni"
] |
mp-862737
|
mp-862737
|
LiHgPd2
|
# generated using pymatgen
data_LiHgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53064104
_cell_length_b 4.53064104
_cell_length_c 4.53064104
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHgPd2
_chemical_formula_sum 'Li1 Hg1 Pd2'
_cell_volume 65.76032715
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Hg Hg1 1 0.50000000 0.50000000 0.50000000 1
Pd Pd2 1 0.25000000 0.25000000 0.25000000 1
Pd Pd3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_LiHgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40729401
_cell_length_b 6.40729401
_cell_length_c 6.40729401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiHgPd2
_chemical_formula_sum 'Li4 Hg4 Pd8'
_cell_volume 263.04130921
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg4 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg5 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg6 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg7 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.615766824045566,
1.849626459285418,
4.53064104
],
[
3.9236502360683487,
2.7744396889281275,
6.79596156
],
[
1.3078834120227831,
0.9248132296427096,
2.2653205200000004
]
] |
[
[
3.9236502360683487,
0,
2.2653205200000004
],
[
1.3078834120227831,
3.6992529185708367,
2.2653205200000004
],
[
0,
0,
4.53064104
]
] |
[
3,
80,
46,
46
] |
[
1,
1,
1
] | -0.35435
| 0
| 0
| 225
| 225
|
[
"Li",
"Hg",
"Pd"
] |
mp-1079664
|
mp-1079664
|
Nd2InNi2
|
# generated using pymatgen
data_Nd2InNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59078200
_cell_length_b 7.59078200
_cell_length_c 3.78810400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2InNi2
_chemical_formula_sum 'Nd4 In2 Ni4'
_cell_volume 218.27044403
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.67515500 0.17515500 0.50000000 1
Nd Nd1 1 0.32484500 0.82484500 0.50000000 1
Nd Nd2 1 0.17515500 0.32484500 0.50000000 1
Nd Nd3 1 0.82484500 0.67515500 0.50000000 1
In In4 1 0.50000000 0.50000000 0.00000000 1
In In5 1 0.00000000 0.00000000 0.00000000 1
Ni Ni6 1 0.11735100 0.61735100 0.00000000 1
Ni Ni7 1 0.88264900 0.38264900 0.00000000 1
Ni Ni8 1 0.61735100 0.88264900 0.00000000 1
Ni Ni9 1 0.38264900 0.11735100 0.00000000 1
|
# generated using pymatgen
data_Nd2InNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59078200
_cell_length_b 7.59078200
_cell_length_c 3.78810400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2InNi2
_chemical_formula_sum 'Nd4 In2 Ni4'
_cell_volume 218.27044403
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.17515500 0.67515500 0.50000000 1.0
Nd Nd1 1 0.82484500 0.32484500 0.50000000 1.0
Nd Nd2 1 0.32484500 0.17515500 0.50000000 1.0
Nd Nd3 1 0.67515500 0.82484500 0.50000000 1.0
In In4 1 0.50000000 0.50000000 0.00000000 1.0
In In5 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni6 1 0.61735100 0.11735100 0.00000000 1.0
Ni Ni7 1 0.38264900 0.88264900 0.00000000 1.0
Ni Ni8 1 0.88264900 0.61735100 0.00000000 1.0
Ni Ni9 1 0.11735100 0.38264900 0.00000000 1.0
|
[
[
1.8940519999999998,
5.12495442121,
1.3295634212100007
],
[
1.8940519999999996,
2.46582757879,
6.261218578790001
],
[
1.8940519999999998,
1.3295634212100003,
2.4658275787900004
],
[
1.8940519999999994,
6.261218578790001,
5.124954421210001
],
[
3.7881039999999997,
3.795391,
3.7953910000000004
],
[
0,
0,
0
],
[
-5.454490251578542e-17,
0.8907858584820001,
4.686176858482001
],
[
3.7881039999999997,
6.6999961415180005,
2.904605141518001
],
[
3.7881039999999997,
4.686176858482001,
6.699996141518001
],
[
3.788104,
2.9046051415180005,
0.8907858584820005
]
] |
[
[
3.788104,
0,
2.319544719218643e-16
],
[
-4.648013439662672e-16,
7.590782,
4.648013439662672e-16
],
[
0,
0,
7.590782
]
] |
[
60,
60,
60,
60,
49,
49,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.429386
| 0
| 0
| 127
| 127
|
[
"In",
"Nd",
"Ni"
] |
mp-11475
|
mp-11475
|
TmHg
|
# generated using pymatgen
data_TmHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68225400
_cell_length_b 3.68225400
_cell_length_c 3.68225400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmHg
_chemical_formula_sum 'Tm1 Hg1'
_cell_volume 49.92766181
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.50000000 0.50000000 0.50000000 1
Hg Hg1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_TmHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68225400
_cell_length_b 3.68225400
_cell_length_c 3.68225400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmHg
_chemical_formula_sum 'Tm1 Hg1'
_cell_volume 49.92766181
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg1 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.8411269999999997,
1.841127,
1.8411270000000002
],
[
0,
0,
0
]
] |
[
[
3.682254,
0,
2.254730287373769e-16
],
[
-2.254730287373769e-16,
3.682254,
2.254730287373769e-16
],
[
0,
0,
3.682254
]
] |
[
69,
80
] |
[
1,
1,
1
] | -0.481933
| 0
| 0
| 221
| 221
|
[
"Hg",
"Tm"
] |
mp-1217263
|
mp-1217263
|
TePdSe
|
# generated using pymatgen
data_TePdSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97019412
_cell_length_b 3.97019412
_cell_length_c 5.10918000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000199
_symmetry_Int_Tables_number 1
_chemical_formula_structural TePdSe
_chemical_formula_sum 'Te1 Pd1 Se1'
_cell_volume 69.74375242
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.00000000 0.00000000 0.73701100 1
Pd Pd1 1 0.33333300 0.66666700 0.00934300 1
Se Se2 1 0.66666700 0.33333300 0.25364600 1
|
# generated using pymatgen
data_TePdSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97019412
_cell_length_b 3.97019412
_cell_length_c 5.10918000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TePdSe
_chemical_formula_sum 'Te1 Pd1 Se1'
_cell_volume 69.74375383
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.00000000 0.00000000 0.73701100 1.0
Pd Pd1 1 0.33333333 0.66666667 0.00934300 1.0
Se Se2 1 0.66666667 0.33333333 0.25364600 1.0
|
[
[
0,
0,
1.3436581390200009
],
[
1.9850970002905841,
1.1460963334496168,
5.061444931260001
],
[
1.5078734551891684e-16,
2.2921926668992345,
3.8132569297200005
]
] |
[
[
3.9701940005811673,
0,
1.1246644270750625e-15
],
[
-1.985097000290584,
3.438289000348851,
2.4310427605258215e-16
],
[
0,
0,
5.10918
]
] |
[
52,
46,
34
] |
[
1,
1,
1
] | -0.606347
| 0
| 0
| 156
| 156
|
[
"Pd",
"Se",
"Te"
] |
mp-1104676
|
mp-1104676
|
Os(SeBr6)2
|
# generated using pymatgen
data_Os(SeBr6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.39031743
_cell_length_b 9.39031743
_cell_length_c 7.01534071
_cell_angle_alpha 72.12471451
_cell_angle_beta 72.12471451
_cell_angle_gamma 79.02675503
_symmetry_Int_Tables_number 1
_chemical_formula_structural Os(SeBr6)2
_chemical_formula_sum 'Os1 Se2 Br12'
_cell_volume 557.15248119
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Os Os0 1 0.00000000 0.00000000 0.00000000 1
Se Se1 1 0.27749800 0.27749800 0.73131600 1
Se Se2 1 0.72250200 0.72250200 0.26868400 1
Br Br3 1 0.96105300 0.25174400 0.75350600 1
Br Br4 1 0.25174400 0.96105300 0.75350600 1
Br Br5 1 0.03894700 0.74825600 0.24649400 1
Br Br6 1 0.74825600 0.03894700 0.24649400 1
Br Br7 1 0.21363500 0.52223700 0.79633300 1
Br Br8 1 0.52223700 0.21363500 0.79633300 1
Br Br9 1 0.78636500 0.47776300 0.20366700 1
Br Br10 1 0.47776300 0.78636500 0.20366700 1
Br Br11 1 0.12565700 0.12565700 0.16182900 1
Br Br12 1 0.87434300 0.87434300 0.83817100 1
Br Br13 1 0.65001200 0.65001200 0.64428500 1
Br Br14 1 0.34998800 0.34998800 0.35571500 1
|
# generated using pymatgen
data_Os(SeBr6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.48880999
_cell_length_b 11.94933599
_cell_length_c 7.01534071
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.44500372
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Os(SeBr6)2
_chemical_formula_sum 'Os2 Se4 Br24'
_cell_volume 1114.30496154
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Os Os0 1 0.00000000 0.00000000 0.00000000 1.0
Os Os1 1 0.50000000 0.50000000 0.00000000 1.0
Se Se2 1 0.77749800 0.50000000 0.26868400 1.0
Se Se3 1 0.22250200 0.50000000 0.73131600 1.0
Se Se4 1 0.27749800 0.00000000 0.26868400 1.0
Se Se5 1 0.72250200 0.00000000 0.73131600 1.0
Br Br6 1 0.10639850 0.14534550 0.24649400 1.0
Br Br7 1 0.10639850 0.85465450 0.24649400 1.0
Br Br8 1 0.89360150 0.85465450 0.75350600 1.0
Br Br9 1 0.89360150 0.14534550 0.75350600 1.0
Br Br10 1 0.86793600 0.65430100 0.20366700 1.0
Br Br11 1 0.86793600 0.34569900 0.20366700 1.0
Br Br12 1 0.13206400 0.34569900 0.79633300 1.0
Br Br13 1 0.13206400 0.65430100 0.79633300 1.0
Br Br14 1 0.62565700 0.50000000 0.83817100 1.0
Br Br15 1 0.37434300 0.50000000 0.16182900 1.0
Br Br16 1 0.15001200 0.50000000 0.35571500 1.0
Br Br17 1 0.84998800 0.50000000 0.64428500 1.0
Br Br18 1 0.60639850 0.64534550 0.24649400 1.0
Br Br19 1 0.60639850 0.35465450 0.24649400 1.0
Br Br20 1 0.39360150 0.35465450 0.75350600 1.0
Br Br21 1 0.39360150 0.64534550 0.75350600 1.0
Br Br22 1 0.36793600 0.15430100 0.20366700 1.0
Br Br23 1 0.36793600 0.84569900 0.20366700 1.0
Br Br24 1 0.63206400 0.84569900 0.79633300 1.0
Br Br25 1 0.63206400 0.15430100 0.79633300 1.0
Br Br26 1 0.12565700 0.00000000 0.83817100 1.0
Br Br27 1 0.87434300 0.00000000 0.16182900 1.0
Br Br28 1 0.65001200 0.00000000 0.35571500 1.0
Br Br29 1 0.34998800 0.00000000 0.64428500 1.0
|
[
[
0,
0,
0
],
[
3.5655212456545162,
6.420542709167176,
8.654526857264692
],
[
5.563204531395806,
2.465996994760531,
4.676574649052347
],
[
3.4805152996735025,
6.6494066527021305,
2.233980048933665
],
[
1.7412631344946787,
0.346104061848872,
7.626760591372711
],
[
5.6482104773768205,
2.2371330512255763,
11.097121457383372
],
[
7.387462642555644,
8.540435642078835,
5.7043409149443285
],
[
2.531313824054266,
4.245659868567613,
8.676758208326914
],
[
3.2880174562914366,
6.98806379427911,
6.33049887571197
],
[
6.597411952996057,
4.640879835360094,
4.654343297990123
],
[
5.840708320758887,
1.8984759096485968,
7.000602630605068
],
[
7.7401283085291,
7.769883784351263,
11.578064973447214
],
[
1.388597468521223,
1.116655919576444,
1.7530365328698239
],
[
3.2331818718437715,
3.11018225789825,
4.678057684106515
],
[
5.8955439052065515,
5.776357446029457,
8.653043822210524
]
] |
[
[
6.676688420723498,
0,
2.1533316070591773
],
[
2.4520373563268247,
8.886539703927706,
1.7874524692578617
],
[
0,
0,
9.39031743
]
] |
[
76,
34,
34,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -0.579481
| 0.0875
| 0.046048
| 12
| 12
|
[
"Br",
"Os",
"Se"
] |
mp-1208642
|
mp-1208642
|
SrBeGe
|
# generated using pymatgen
data_SrBeGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07382753
_cell_length_b 4.07382753
_cell_length_c 4.64109000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999242
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrBeGe
_chemical_formula_sum 'Sr1 Be1 Ge1'
_cell_volume 66.70462291
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.66666700 0.33333300 0.50000000 1
Be Be1 1 0.00000000 0.00000000 0.00000000 1
Ge Ge2 1 0.33333300 0.66666700 0.00000000 1
|
# generated using pymatgen
data_SrBeGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07382753
_cell_length_b 4.07382753
_cell_length_c 4.64109000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrBeGe
_chemical_formula_sum 'Sr1 Be1 Ge1'
_cell_volume 66.70461770
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.66666667 0.33333333 0.50000000 1.0
Be Be1 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge2 1 0.33333333 0.66666667 0.00000000 1.0
|
[
[
5.464369456562889e-18,
2.35202533125245,
2.320545
],
[
0,
0,
0
],
[
2.0369139983725875,
1.1760126656262253,
4.641090000000001
]
] |
[
[
4.073827996745174,
0,
1.1540215488943565e-15
],
[
-2.036913998372587,
3.5280379968786764,
2.494499922446434e-16
],
[
0,
0,
4.64109
]
] |
[
38,
4,
32
] |
[
1,
1,
1
] | -0.347004
| 0
| 0.066665
| 187
| 187
|
[
"Be",
"Ge",
"Sr"
] |
mp-1223982
|
mp-1223982
|
Ho2In3Cu
|
# generated using pymatgen
data_Ho2In3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72163178
_cell_length_b 4.72163178
_cell_length_c 7.47519600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999685
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2In3Cu
_chemical_formula_sum 'Ho2 In3 Cu1'
_cell_volume 144.32363529
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.33333300 0.66666700 0.72270600 1
Ho Ho1 1 0.33333300 0.66666700 0.26372000 1
In In2 1 0.66666700 0.33333300 0.48340400 1
In In3 1 0.66666700 0.33333300 0.05083600 1
In In4 1 0.00000000 0.00000000 0.93556800 1
Cu Cu5 1 0.00000000 0.00000000 0.54376500 1
|
# generated using pymatgen
data_Ho2In3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72163178
_cell_length_b 4.72163178
_cell_length_c 7.47519600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2In3Cu
_chemical_formula_sum 'Ho2 In3 Cu1'
_cell_volume 144.32363100
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.33333333 0.66666667 0.72270600 1.0
Ho Ho1 1 0.33333333 0.66666667 0.26372000 1.0
In In2 1 0.66666667 0.33333333 0.48340400 1.0
In In3 1 0.66666667 0.33333333 0.05083600 1.0
In In4 1 0.00000000 0.00000000 0.93556800 1.0
Cu Cu5 1 0.00000000 0.00000000 0.54376500 1.0
|
[
[
2.3608160024037153,
1.3630176679665396,
2.0728269996240014
],
[
2.3608160024037153,
1.3630176679665396,
5.503837310880001
],
[
1.2742636611125203e-16,
2.7260353359330787,
3.8616563528160004
],
[
1.2742636611125203e-16,
2.7260353359330787,
7.095186936144001
],
[
0,
0,
0.4816418286719995
],
[
0,
0,
3.4104460470599998
]
] |
[
[
4.7216320048074305,
0,
1.3375294891808056e-15
],
[
-2.3608160024037166,
4.089053003899619,
2.8911656230647095e-16
],
[
0,
0,
7.475196
]
] |
[
67,
67,
49,
49,
49,
29
] |
[
1,
1,
1
] | -0.385775
| 0
| 0.031053
| 156
| 156
|
[
"Cu",
"Ho",
"In"
] |
mvc-11949
|
mvc-11949
|
CaCr2F10
|
# generated using pymatgen
data_CaCr2F10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56457097
_cell_length_b 5.56457097
_cell_length_c 7.58232198
_cell_angle_alpha 69.75364200
_cell_angle_beta 69.75364200
_cell_angle_gamma 71.65786215
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCr2F10
_chemical_formula_sum 'Ca1 Cr2 F10'
_cell_volume 201.53447472
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.53910000 0.46090000 0.00000000 1
Cr Cr1 1 0.00628500 0.00480300 0.74362700 1
Cr Cr2 1 0.99519700 0.99371500 0.25637300 1
F F3 1 0.76334300 0.79512800 0.36544300 1
F F4 1 0.20487200 0.23665700 0.63455700 1
F F5 1 0.24249500 0.20407100 0.13465400 1
F F6 1 0.79592900 0.75750500 0.86534600 1
F F7 1 0.06559500 0.93440500 0.50000000 1
F F8 1 0.92791400 0.07208600 0.00000000 1
F F9 1 0.28753400 0.73294800 0.79219700 1
F F10 1 0.26705200 0.71246600 0.20780300 1
F F11 1 0.70745700 0.26085900 0.72838900 1
F F12 1 0.73914100 0.29254300 0.27161100 1
|
# generated using pymatgen
data_CaCr2F10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.02315600
_cell_length_b 6.51463400
_cell_length_c 7.58232198
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.26633018
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCr2F10
_chemical_formula_sum 'Ca2 Cr4 F20'
_cell_volume 403.06894946
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.46090000 0.00000000 1.0
Ca Ca1 1 0.50000000 0.96090000 0.00000000 1.0
Cr Cr2 1 0.50554400 0.49925900 0.25637300 1.0
Cr Cr3 1 0.49445600 0.49925900 0.74362700 1.0
Cr Cr4 1 0.00554400 0.99925900 0.25637300 1.0
Cr Cr5 1 0.99445600 0.99925900 0.74362700 1.0
F F6 1 0.27923550 0.51589250 0.63455700 1.0
F F7 1 0.72076450 0.51589250 0.36544300 1.0
F F8 1 0.72328300 0.48078800 0.86534600 1.0
F F9 1 0.27671700 0.48078800 0.13465400 1.0
F F10 1 0.00000000 0.93440500 0.50000000 1.0
F F11 1 0.00000000 0.07208600 0.00000000 1.0
F F12 1 0.01024100 0.72270700 0.20780300 1.0
F F13 1 0.98975900 0.72270700 0.79219700 1.0
F F14 1 0.98415800 0.27670100 0.27161100 1.0
F F15 1 0.01584200 0.27670100 0.72838900 1.0
F F16 1 0.77923550 0.01589250 0.63455700 1.0
F F17 1 0.22076450 0.01589250 0.36544300 1.0
F F18 1 0.22328300 0.98078800 0.86534600 1.0
F F19 1 0.77671700 0.98078800 0.13465400 1.0
F F20 1 0.50000000 0.43440500 0.50000000 1.0
F F21 1 0.50000000 0.57208600 0.00000000 1.0
F F22 1 0.51024100 0.22270700 0.20780300 1.0
F F23 1 0.48975900 0.22270700 0.79219700 1.0
F F24 1 0.48415800 0.77670100 0.27161100 1.0
F F25 1 0.51584200 0.77670100 0.72838900 1.0
|
[
[
3.347385087479546,
2.3464999334043632,
1.9256610752212933
],
[
6.344577446420877,
5.059128186858141,
5.773873053419072
],
[
0.038365501485518975,
0.02445267776120942,
5.659771077023514
],
[
1.3432008853716288,
1.2048505852455553,
5.661650697544243
],
[
4.9045253420472426,
4.048096765128975,
5.771993432898344
],
[
5.031150475864665,
3.8565533348957963,
9.552719382830395
],
[
1.5019465613269156,
1.0389511562372795,
1.8809247476121917
],
[
1.4227813289667208,
4.757173508944899,
5.716822065221293
],
[
4.9277546416815206,
0.36699890258057416,
1.925661075221293
],
[
2.2179409045480987,
3.6272541148901567,
3.46184893948855
],
[
2.3485529641208074,
3.731530555844784,
7.971795190954036
],
[
4.197101682706604,
1.4893732480319215,
4.046115776038385
],
[
3.995055373972023,
1.328066014597372,
7.387528354404202
]
] |
[
[
5.220754687163946,
0,
1.925661075221293
],
[
1.1561645381416001,
5.091125913222745,
1.9256610752212933
],
[
0,
0,
7.58232198
]
] |
[
20,
24,
24,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.01919
| 2.3805
| 0.010343
| 5
| 5
|
[
"Ca",
"Cr",
"F"
] |
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